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BioLiP

PDB CCD ID: E56
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)n2cc(cn2)c3c4cc(c(cc4[nH]n3)Cl)NC5CCNC5)C#N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)n2cc(cn2)c3c4cc(c(cc4[nH]n3)Cl)N[C@@H]5CCNC5)C#N
CACTVS 3.385Clc1cc2[nH]nc(c3cnn(c3)c4cccc(c4)C#N)c2cc1N[CH]5CCNC5
CACTVS 3.385Clc1cc2[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, Peter L 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).

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