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BioLiP

PDB CCD ID: IQ6
Number of entries in BioLiP: 2
Chemical formula: C18 H19 Cl N4
InChI: InChI=1S/C18H19ClN4/c19-16-9-12(15-11-21-18-14(15)7-4-8-20-18)10-17(23-16)22-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,20,21)(H,22,23)
InChIKey: JKTMEYXRCJFWAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc4nc(NC1CCCCC1)cc(c3c2cccnc2nc3)c4
CACTVS 3.370Clc1cc(cc(NC2CCCCC2)n1)c3c[nH]c4ncccc34
OpenEye OEToolkits 1.7.6c1cc2c(c[nH]c2nc1)c3cc(nc(c3)Cl)NC4CCCCC4
Name:6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
ChEMBL: CHEMBL2322677
ZINC: ZINC000095583917
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)(download the PDF file).
  • 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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