BioLiP

PDB

BioLiP

PDB CCD ID:

E56

Number of entries in BioLiP:

Chemical formula:

C21 H18 Cl N7

InChI:

InChI=1S/C21H18ClN7/c22-18-8-19-17(7-20(18)26-15-4-5-24-11-15)21(28-27-19)14-10-25-29(12-14)16-3-1-2-13(6-16)9-23/h1-3,6-8,10,12,15,24,26H,4-5,11H2,(H,27,28)/t15-/m1/s1

InChIKey:

GLHJKYCHVYCTAN-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)n2cc(cn2)c3c4cc(c(cc4[nH]n3)Cl)NC5CCNC5)C#N
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)n2cc(cn2)c3c4cc(c(cc4[nH]n3)Cl)N[C@@H]5CCNC5)C#N
CACTVS 3.385	Clc1cc2[nH]nc(c3cnn(c3)c4cccc(c4)C#N)c2cc1N[CH]5CCNC5
CACTVS 3.385	Clc1cc2[nH]nc(c3cnn(c3)c4cccc(c4)C#N)c2cc1N[C@@H]5CCNC5

Name:

3-[4-[6-chloranyl-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzenecarbonitrile

ChEMBL:

CHEMBL4848200

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).