The Biofilms Structural Database
Name
(4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide
Molecular Weight
488.61
Isomeric SMILES
CCNC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](Cc1cn(CCNC(=O)c2ccc(S)cc2)nn1)NC
Formula
C22H32N8O3S
Identifiers
(2S,4S)-N-ethyl-4-[[(2S)-2-(methylamino)-3-[1-[2-[(4-sulfanylphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide
Formal Charge
0
InChI
InChI=1S/C22H32N8O3S/c1-3-24-21(32)19-10-15(12-26-19)27-22(33)18(23-2)11-16-13-30(29-28-16)9-8-25-20(31)14-4-6-17(34)7-5-14/h4-7,13,15,18-19,23,26,34H,3,8-12H2,1-2H3,(H,24,32)(H,25,31)(H,27,33)/t15-,18-,19-/m0/s1
Atom Count
66
InChIKey
VTNMGGUGQYETGZ-SNRMKQJTSA-N
PDB codes
4CP9, 4CPB
Type
NON-POLYMER
Chiral Atom Count
3
Chiral Atoms
C15, C25, C27
Bond Count
68
Aromatic Bond Count
1
Leaving Atoms
n/a