Molecule ID: 71306354

IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is a polypeptide consisting of the first 18 amino acids at the N-terminus of the Bacterial Elongation Factor Tu protein that is capable of eliciting an innate immunity response in plants.

SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)CN=C(O)[C@@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H](N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CO)N=C(C)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(O)=NCC(=O)O

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

InChI: InChI=1S/C91H149N27O28/c1-10-48(6)72(86(142)101-43-69(129)130)116-89(145)73(49(7)120)113-66(124)42-100-85(141)70(46(2)3)114-82(138)62(40-65(95)123)112-87(143)71(47(4)5)115-81(137)61(39-53-41-98-45-102-53)111-84(140)64-28-21-37-118(64)90(146)59(26-16-19-35-94)109-88(144)74(50(8)121)117-79(135)56(27-20-36-99-91(96)97)105-78(134)58(30-32-68(127)128)108-80(136)60(38-52-22-12-11-13-23-52)110-76(132)55(25-15-18-34-93)104-77(133)57(29-31-67(125)126)107-75(131)54(24-14-17-33-92)106-83(139)63(44-119)103-51(9)122/h11-13,22-23,41,45-50,54-64,70-74,119-121H,10,14-21,24-40,42-44,92-94H2,1-9H3,(H2,95,123)(H,98,102)(H,100,141)(H,101,142)(H,103,122)(H,104,133)(H,105,134)(H,106,139)(H,107,131)(H,108,136)(H,109,144)(H,110,132)(H,111,140)(H,112,143)(H,113,124)(H,114,138)(H,115,137)(H,116,145)(H,117,135)(H,125,126)(H,127,128)(H,129,130)(H4,96,97,99)/t48-,49+,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-,72-,73-,74-/m0/s1

Molecular Properties:
- Polar Surface Area: 899.0 Ų
- LogP: -13.9