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BioLiP

PDB CCD ID: CIW
Number of entries in BioLiP: 2
Chemical formula: C17 H12 Cl N O5
InChI: InChI=1S/C17H12ClNO5/c18-11-2-3-12-10(5-11)6-14(20)19(12)7-9-1-4-13-16(24-8-23-13)15(9)17(21)22/h1-5H,6-8H2,(H,21,22)
InChIKey: ZWUIUQQUOGIKGU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc1Cl)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCO4
CACTVS 3.370OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)ccc4OCOc14
ACDLabs 12.01Clc1cc2c(cc1)N(C(=O)C2)Cc3ccc4OCOc4c3C(=O)O
Name:5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
ZINC: ZINC000066166931
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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