BioLiP

PDB

BioLiP

PDB CCD ID:

IFO

Number of entries in BioLiP:

Chemical formula:

C23 H24 F2 N2 O7 S

InChI:

InChI=1S/C23H24F2N2O7S/c1-23(2,35(31)32)21(22(30)34-13-15-8-9-16(24)10-19(15)25)26-11-17(12-28)27-20(29)14-33-18-6-4-3-5-7-18/h3-12,21,26H,13-14H2,1-2H3,(H,27,29)(H,31,32)/b17-11-/t21-/m0/s1

InChIKey:

YLWXTKUTNLREPM-LRJKXPEMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)([CH](NC=C(NC(=O)COc1ccccc1)C=O)C(=O)OCc2ccc(F)cc2F)[S](O)=O
OpenEye OEToolkits 2.0.7	CC(C)([C@H](C(=O)OCc1ccc(cc1F)F)N/C=C(/C=O)\NC(=O)COc2ccccc2)S(=O)O
CACTVS 3.385	CC(C)([C@@H](N\C=C(NC(=O)COc1ccccc1)\C=O)C(=O)OCc2ccc(F)cc2F)[S](O)=O
OpenEye OEToolkits 2.0.7	CC(C)(C(C(=O)OCc1ccc(cc1F)F)NC=C(C=O)NC(=O)COc2ccccc2)S(=O)O

Name:

(3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid;
penicillin derivative (open form)

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).