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BioLiP

PDB CCD ID: Z5G
Number of entries in BioLiP: 3
Chemical formula: C16 H14 Cl N O3 S
InChI: InChI=1S/C16H14ClNO3S/c17-10-7-5-9(6-8-10)14(19)18-15-13(16(20)21)11-3-1-2-4-12(11)22-15/h5-8H,1-4H2,(H,18,19)(H,20,21)
InChIKey: DUJFDTGMUKWELI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1c2CCCCc2sc1NC(=O)c3ccc(Cl)cc3
ACDLabs 12.01Clc1ccc(cc1)C(=O)Nc1sc2CCCCc2c1C(=O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)Nc2c(c3c(s2)CCCC3)C(=O)O)Cl
Name:2-(4-chlorobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
ChEMBL: CHEMBL1449663
ZINC: ZINC000002922863
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)(download the PDF file).
  • 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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