BioLiP

PDB

BioLiP

PDB CCD ID:

KHM

Number of entries in BioLiP:

Chemical formula:

C20 H20 N4 O4

InChI:

InChI=1S/C20H20N4O4/c25-17-10-16(12-6-2-1-3-7-12)22-18-14(11-21-24(17)18)19(26)23-15-9-5-4-8-13(15)20(27)28/h1-3,6-7,10-11,13,15,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t13-,15+/m1/s1

InChIKey:

PHGTYMRDHDEHLI-HIFRSBDPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2cc(n3c(n2)c(cn3)C(=O)NC4CCCCC4C(=O)O)O
CACTVS 3.385	OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2cnn3c(O)cc(nc23)c4ccccc4
ACDLabs 12.01	c1ccccc1c4cc(O)n2c(c(cn2)C(NC3CCCCC3C(O)=O)=O)n4
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2cc(n3c(n2)c(cn3)C(=O)N[C@H]4CCCC[C@H]4C(=O)O)O
CACTVS 3.385	OC(=O)[CH]1CCCC[CH]1NC(=O)c2cnn3c(O)cc(nc23)c4ccccc4

Name:

(1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid

ChEMBL:

CHEMBL4096573

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).