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BioLiP

PDB CCD ID: 2K0
Number of entries in BioLiP: 2
Chemical formula: C23 H22 Cl N5 O2
InChI: InChI=1S/C23H22ClN5O2/c24-21-2-1-14(13-30)7-19(21)22(31)20-11-27-23-18(20)8-15(9-26-23)16-10-28-29(12-16)17-3-5-25-6-4-17/h1-2,7-12,17,25,30H,3-6,13H2,(H,26,27)
InChIKey: RHZPBNHUNKAZOC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1C(=O)c5c4cc(c2cn(nc2)C3CCNCC3)cnc4nc5)CO
OpenEye OEToolkits 1.9.2c1cc(c(cc1CO)C(=O)c2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)Cl
CACTVS 3.385OCc1ccc(Cl)c(c1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
Name:[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
ChEMBL: CHEMBL3596912
ZINC: ZINC000098208186
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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