Molecule ID: 57339297

IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[(2R)-2-[[2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoic acid

Description: The molecule is a 43-membered microcin composed of Val, Gly, Ile, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Ser, Cys, Gly, Gly, Gln, Gly, Gly, Gly, Cys, Gly, Gly, Cys, Ser, Asn, Gly, Cys, Ser, Gly, Gly, Asn, Gly, Gly, Ser, Gly, Gly, Ser, Gly, Ser, His and Ile residues joined in sequence. It has a role as a DNA synthesis inhibitor. It derives from a mature microcin B18 zwitterion.

SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](CO)N=C(O)CN=C(O)[C@H](CO)N=C(O)CN=C(O)CN=C(O)[C@H](CO)N=C(O)CN=C(O)CN=C(O)[C@H](CC(=N)O)N=C(O)CN=C(O)CN=C(O)[C@H](CO)N=C(O)[C@H](CS)N=C(O)CN=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CO)N=C(O)[C@H](CS)N=C(O)CN=C(O)CN=C(O)[C@H](CS)N=C(O)CN=C(O)CN=C(O)CN=C(O)[C@H](CCC(=N)O)N=C(O)CN=C(O)CN=C(O)[C@H](CS)N=C(O)[C@H](CO)N=C(O)CN=C(O)CN=C(O)CN=C(O)CN=C(O)CN=C(O)CN=C(O)CN=C(O)CN=C(O)CN=C(O)CN=C(O)[C@@H](N=C(O)CN=C(O)[C@@H](N)C(C)C)[C@@H](C)CC)C(=O)O

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch3][Ring1][#Branch1][=Branch2][N][=C][Branch1][C][O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C118H188N48O53S4/c1-7-53(5)100(165-98(201)40-148-116(216)99(122)52(3)4)117(217)149-30-88(191)132-21-79(182)129-19-77(180)127-17-75(178)125-15-73(176)124-16-74(177)126-18-76(179)128-20-78(181)130-22-80(183)133-35-93(196)155-64(45-171)112(212)164-67(48-221)109(209)145-29-87(190)135-31-89(192)151-56(9-10-70(119)173)102(202)140-24-82(185)131-23-81(184)134-36-94(197)157-66(47-220)108(208)144-28-86(189)139-37-95(198)158-69(50-223)115(215)163-65(46-172)113(213)161-59(13-72(121)175)104(204)146-39-97(200)159-68(49-222)114(214)162-62(43-169)107(207)143-27-85(188)136-32-90(193)152-58(12-71(120)174)103(203)141-25-83(186)137-33-91(194)153-60(41-167)105(205)142-26-84(187)138-34-92(195)154-61(42-168)106(206)147-38-96(199)156-63(44-170)111(211)160-57(11-55-14-123-51-150-55)110(210)166-101(118(218)219)54(6)8-2/h14,51-54,56-69,99-101,167-172,220-223H,7-13,15-50,122H2,1-6H3,(H2,119,173)(H2,120,174)(H2,121,175)(H,123,150)(H,124,176)(H,125,178)(H,126,177)(H,127,180)(H,128,179)(H,129,182)(H,130,181)(H,131,185)(H,132,191)(H,133,183)(H,134,184)(H,135,190)(H,136,188)(H,137,186)(H,138,187)(H,139,189)(H,140,202)(H,141,203)(H,142,205)(H,143,207)(H,144,208)(H,145,209)(H,146,204)(H,147,206)(H,148,216)(H,149,217)(H,151,192)(H,152,193)(H,153,194)(H,154,195)(H,155,196)(H,156,199)(H,157,197)(H,158,198)(H,159,200)(H,160,211)(H,161,213)(H,162,214)(H,163,215)(H,164,212)(H,165,201)(H,166,210)(H,218,219)/t53-,54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,99-,100-,101-/m0/s1

Molecular Properties:
- Polar Surface Area: 1570.0 Ų
- LogP: -31.5