Molecule ID: 146014771

IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[[2-[[2-[[[2-[[(2S)-4-amino-2-[[2-[[2-[[2-[2-[[[(2S)-4-amino-2-[[(2S)-2-[[2-[[[2-[[2-[[[2-[[2-[[(2S)-5-amino-2-[[2-[[2-[[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]methyl]-1,3-oxazol-4-yl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-oxazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]acetyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoic acid

Description: The molecule is the current microcin B17, CHEBI:64624 is a precursor, see fig. 2 It has a role as a DNA synthesis inhibitor.

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)c1coc(CN=C(O)CN=C(O)c2coc(CN=C(O)CN=C(O)[C@H](CC(=N)O)N=C(O)CN=C(O)CN=C(O)c3coc(-c4csc(CN=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CO)N=C(O)c5csc(CN=C(O)CN=C(O)c6csc(CN=C(O)CN=C(O)CN=C(O)[C@H](CCC(=N)O)N=C(O)CN=C(O)CN=C(O)c7csc(-c8coc(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)n8)n7)n6)n5)n4)n3)n2)n1)C(=O)O

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch3][Ring1][Branch2][Ring1][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][=C][O][C][Branch3][Ring1][Branch1][C][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][=C][O][C][Branch3][Ring1][Ring1][#Branch2][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][=C][O][C][Branch2][S][=Branch2][C][=C][S][C][Branch2][#C][=C][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][=C][S][C][Branch2][=N][Branch1][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][=C][S][C][Branch2][O][=C][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][=C][S][C][Branch2][Branch2][=Branch1][C][=C][O][C][Branch2][#Branch1][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][=N][Ring2][Branch1][=C][=N][Ring2][=Branch1][Ring1][=N][Ring2][Branch2][Branch1][=N][Ring2][=Branch2][C][=N][Ring2][#Branch2][=Branch2][=N][Ring2][#Branch2][=C][=N][Ring2][N][O][=N][Ring2][=N][Branch2][C][=Branch1][C][=O][O]

InChI: InChI=1S/C118H156N48O45S4/c1-7-53(5)100(165-92(191)34-147-114(204)99(122)52(3)4)115(205)148-30-85(184)131-21-79(178)129-19-77(176)127-17-75(174)125-15-73(172)124-16-74(173)126-18-76(175)128-20-78(177)130-22-80(179)135-37-95-156-65(46-210-95)117-164-67(49-215-117)109(199)145-26-84(183)133-31-89(188)151-56(9-10-70(119)169)102(192)140-24-82(181)132-23-81(180)138-38-96-157-66(47-212-96)108(198)144-29-88(187)139-39-97-158-68(48-213-97)113(203)162-61(42-168)112(202)161-59(13-72(121)171)104(194)149-40-98-159-69(50-214-98)116-163-64(45-211-116)107(197)143-25-83(182)134-32-90(189)152-58(12-71(120)170)103(193)141-27-86(185)136-35-93-154-62(43-208-93)105(195)142-28-87(186)137-36-94-155-63(44-209-94)106(196)146-33-91(190)153-60(41-167)111(201)160-57(11-55-14-123-51-150-55)110(200)166-101(118(206)207)54(6)8-2/h14,43-54,56-61,99-101,167-168H,7-13,15-42,122H2,1-6H3,(H2,119,169)(H2,120,170)(H2,121,171)(H,123,150)(H,124,172)(H,125,174)(H,126,173)(H,127,176)(H,128,175)(H,129,178)(H,130,177)(H,131,184)(H,132,181)(H,133,183)(H,134,182)(H,135,179)(H,136,185)(H,137,186)(H,138,180)(H,139,187)(H,140,192)(H,141,193)(H,142,195)(H,143,197)(H,144,198)(H,145,199)(H,146,196)(H,147,204)(H,148,205)(H,149,194)(H,151,188)(H,152,189)(H,153,190)(H,160,201)(H,161,202)(H,162,203)(H,165,191)(H,166,200)(H,206,207)/t53-,54-,56-,57-,58-,59-,60-,61-,99-,100-,101-/m0/s1

Molecular Properties:
- Polar Surface Area: 1520.0 Ų
- LogP: -21.0