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BioLiP

PDB CCD ID: CQW
Number of entries in BioLiP: 1
Chemical formula: C12 H11 Cl N6
InChI: InChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)
InChIKey: YFFJXGRXFASBDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)ncnc2N3CCc4c(nc[nH]4)C3)Cl
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)ncnc2[N@]3CCc4c(nc[nH]4)C3)Cl
ACDLabs 10.04Clc4c1c(ncnc1N3Cc2ncnc2CC3)nc4
CACTVS 3.341Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12
Name:5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
ChEMBL: CHEMBL259833
DrugBank: DB07585
ZINC: ZINC000016052800
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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