BioLiP

PDB

BioLiP

PDB CCD ID:

OOD

Number of entries in BioLiP:

Chemical formula:

C23 H23 N7 O3

InChI:

InChI=1S/C23H23N7O3/c1-23(2,3)19-13-20(30(26-19)18-7-5-4-6-8-18)25-21(31)14-33-22(32)16-9-11-17(12-10-16)29-15-24-27-28-29/h4-13,15H,14H2,1-3H3,(H,25,31)

InChIKey:

PRZQRZSCFWKYBL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)COC(=O)c3ccc(cc3)n4cnnn4
ACDLabs 12.01	C(=O)(OCC(Nc1n(nc(C(C)(C)C)c1)c2ccccc2)=O)c3ccc(cc3)n4cnnn4
CACTVS 3.385	CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(cc2)n3cnnn3)n(n1)c4ccccc4

Name:

2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate

ChEMBL:

CHEMBL4447685

ZINC:

ZINC000013097356

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).