BioLiP

PDB

BioLiP

PDB CCD ID:

N9H

Number of entries in BioLiP:

Chemical formula:

C21 H24 F2 N4 O

InChI:

InChI=1S/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/t21-/m0/s1

InChIKey:

OQMVLDZJPRSNOG-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCNC(=O)N1[C@](CC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc3
CACTVS 3.341	CCNC(=O)N1N=C(C[C@@]1(CCCN)c2ccccc2)c3cc(F)ccc3F
CACTVS 3.341	CCNC(=O)N1N=C(C[C]1(CCCN)c2ccccc2)c3cc(F)ccc3F
ACDLabs 10.04	O=C(NCC)N2N=C(c1cc(F)ccc1F)CC2(c3ccccc3)CCCN
OpenEye OEToolkits 1.5.0	CCNC(=O)N1C(CC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc3

Name:

(5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE

DrugBank:

DB08250

ZINC:

ZINC000036184659

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).