BioLiP

PDB

BioLiP

PDB CCD ID:

M9W

Number of entries in BioLiP:

Chemical formula:

C11 H17 N4 O6 S

InChI:

InChI=1S/C11H16N4O6S/c1-11(22(20)21,7-15-6-5-14(2)13-15)9(10(18)19)12-4-3-8(16)17/h3-6,9,12H,7H2,1-2H3,(H2-,16,17,18,19,20,21)/p+1/b4-3+/t9-,11-/m0/s1

InChIKey:

VVXNTAXAJHAELU-UEVFTQGLSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(Cn1cc[n+](n1)C)(C(C(=O)O)NC=CC(=O)O)S(=O)O
CACTVS 3.385	C[n+]1ccn(C[C](C)([CH](NC=CC(O)=O)C(O)=O)[S](O)=O)n1
CACTVS 3.385	C[n+]1ccn(C[C@@](C)([C@@H](N\C=C\C(O)=O)C(O)=O)[S](O)=O)n1
OpenEye OEToolkits 2.0.7	C[C@](Cn1cc[n+](n1)C)([C@H](C(=O)O)N/C=C/C(=O)O)S(=O)O

Name:

Enmetazobactam derived trans-enamine adduct;
(2S,3S)-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(E)-3-oxidanylideneprop-1-enyl]amino]-3-sulfino-butanoic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).