BioLiP

PDB

BioLiP

PDB CCD ID:

JNW

Number of entries in BioLiP:

Chemical formula:

C13 H12 N2 O5

InChI:

InChI=1S/C13H12N2O5/c16-10-6-5-9(12(18)15-10)14-11(17)7-3-1-2-4-8(7)13(19)20/h1-4,9H,5-6H2,(H,14,17)(H,19,20)(H,15,16,18)/t9-/m0/s1

InChIKey:

QTUSGYNZYGYXIN-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccccc1C(=O)N[C@H]2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(=O)N[C@H]2CCC(=O)NC2=O)C(=O)O
CACTVS 3.385	OC(=O)c1ccccc1C(=O)N[CH]2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(=O)NC2CCC(=O)NC2=O)C(=O)O

Name:

2-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoic 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).