BioLiP

PDB

BioLiP

PDB CCD ID:

YSH

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3 O3

InChI:

InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)

InChIKey:

AETHRPHBGJAIBT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O
CACTVS 3.341	CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O
ACDLabs 10.04	N#Cc1c(OCC(C)(C)C)ccc(c1)n2ncc(c2)C(=O)O

Name:

1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID;
Y-700

ChEMBL:

CHEMBL169526

DrugBank:

DB03841

ZINC:

ZINC000000007343

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).