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BioLiP

PDB CCD ID: 2LW
Number of entries in BioLiP: 1
Chemical formula: C13 H13 Cl N2 O
InChI: InChI=1S/C13H13ClN2O/c1-8(17)16-5-4-13-11(7-16)10-6-9(14)2-3-12(10)15-13/h2-3,6,15H,4-5,7H2,1H3
InChIKey: SHHTZAIHGFNPTK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N1CCc2c(c3cc(ccc3[nH]2)Cl)C1
CACTVS 3.385CC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
ACDLabs 12.01Clc2cc1c3c(nc1cc2)CCN(C(=O)C)C3
Name:1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone
ChEMBL: CHEMBL3110247
ZINC: ZINC000020729336
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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