BioLiP

PDB

BioLiP

PDB CCD ID:

CEN

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O8 S

InChI:

InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1

InChIKey:

IXUSDMGLUJZNFO-BXUZGUMPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O
OpenEye OEToolkits 1.5.0	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O
CACTVS 3.341	CC(=O)OCC1=C(N2[CH](SC1)[CH](NC(=O)CCCC(O)=O)C2=O)C(O)=O
CACTVS 3.341	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCCC(O)=O)C2=O)C(O)=O
ACDLabs 10.04	O=C2N1C(=C(CSC1C2NC(=O)CCCC(=O)O)COC(=O)C)C(=O)O

Name:

7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID;
GLUTARYL 7-AMINO CEPHALOSPORANIC ACID

ZINC:

ZINC000008927232

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).