BioLiP

PDB

BioLiP

PDB CCD ID:

KAU

Number of entries in BioLiP:

Chemical formula:

C19 H19 Cl N6 O

InChI:

InChI=1S/C19H19ClN6O/c1-25-12-16(13-4-7-21-8-5-13)18(24-25)19(27)23-15-6-9-26(11-15)17-3-2-14(20)10-22-17/h2-5,7-8,10,12,15H,6,9,11H2,1H3,(H,23,27)/t15-/m1/s1

InChIKey:

YRJORQQDPLPVBU-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(c(n1)C(=O)NC2CCN(C2)c3ccc(cn3)Cl)c4ccncc4
CACTVS 3.385	Cn1cc(c2ccncc2)c(n1)C(=O)N[CH]3CCN(C3)c4ccc(Cl)cn4
ACDLabs 12.01	O=C(NC1CCN(C1)c1ccc(Cl)cn1)c1nn(C)cc1c1ccncc1
OpenEye OEToolkits 2.0.7	Cn1cc(c(n1)C(=O)N[C@@H]2CCN(C2)c3ccc(cn3)Cl)c4ccncc4
CACTVS 3.385	Cn1cc(c2ccncc2)c(n1)C(=O)N[C@@H]3CCN(C3)c4ccc(Cl)cn4

Name:

N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-1-methyl-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide

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).