BioLiP

PDB

BioLiP

PDB CCD ID:

I3R

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl N4 O

InChI:

InChI=1S/C19H15ClN4O/c20-12-18(25)24-17(11-16(23-24)13-5-2-1-3-6-13)14-7-4-8-15-19(14)22-10-9-21-15/h1-10,17H,11-12H2/t17-/m1/s1

InChIKey:

DGVUQOIRXYABFV-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2=NN(C(C2)c3cccc4c3nccn4)C(=O)CCl
CACTVS 3.385	ClCC(=O)N1N=C(C[CH]1c2cccc3nccnc23)c4ccccc4
CACTVS 3.385	ClCC(=O)N1N=C(C[C@@H]1c2cccc3nccnc23)c4ccccc4
ACDLabs 12.01	O=C(CCl)N1N=C(CC1c1cccc2nccnc21)c1ccccc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2=NN([C@H](C2)c3cccc4c3nccn4)C(=O)CCl

Name:

2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one

ChEMBL:

CHEMBL5287918

ZINC:

ZINC000072314722

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).