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BioLiP

PDB CCD ID: L74
Number of entries in BioLiP: 2
Chemical formula: C18 H19 Cl N4
InChI: InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
InChIKey: OGJGQVFWEPNYSB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(c[nH]c2nc1)CN3CCN(CC3)c4ccc(cc4)Cl
CACTVS 3.385Clc1ccc(cc1)N2CCN(CC2)Cc3c[nH]c4ncccc34
ACDLabs 12.01c2cc1c(cnc1nc2)CN3CCN(CC3)c4ccc(Cl)cc4
Name:3-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-1H-pyrrolo[2,3-b]pyridine
ChEMBL: CHEMBL267014
ZINC: ZINC000095803215
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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