BioLiP

PDB

BioLiP

PDB CCD ID:

BOU

Number of entries in BioLiP:

Chemical formula:

C22 H22 N2 O6 S

InChI:

InChI=1S/C22H22N2O6S/c1-22(2)17(21(29)30)24-19(31-22)16(11-25)23-18(26)14-9-5-3-7-12(14)13-8-4-6-10-15(13)20(27)28/h3-11,16-17,19,24H,1-2H3,(H,23,26)(H,27,28)(H,29,30)/t16-,17+,19-/m1/s1

InChIKey:

RFZQTRAFQUXQJP-ZIFCJYIRSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)c2ccccc2c3ccccc3C(O)=O)C=O
OpenEye OEToolkits 1.7.2	CC1(C(NC(S1)C(C=O)NC(=O)c2ccccc2c3ccccc3C(=O)O)C(=O)O)C
OpenEye OEToolkits 1.7.2	CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)c2ccccc2c3ccccc3C(=O)O)C(=O)O)C
CACTVS 3.370	CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)c2ccccc2c3ccccc3C(O)=O)C=O
ACDLabs 12.01	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3ccccc3c2ccccc2C(=O)O

Name:

(2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
CBAP, open form;
benzoyl-6-amino penicilloic acid, open form

ZINC:

ZINC000066166096

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).