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BioLiP

PDB CCD ID: 2XR
Number of entries in BioLiP: 4
Chemical formula: C10 H8 Cl N O
InChI: InChI=1S/C10H8ClNO/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H,5H2
InChIKey: LLZQFAXTCYDVTR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ClCC(=O)c1c[nH]c2ccccc12
ACDLabs 12.01ClCC(=O)c2c1ccccc1nc2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C(=O)CCl
Name:2-chloro-1-(1H-indol-3-yl)ethanone
ZINC: ZINC000000546930
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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