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BioLiP

PDB CCD ID: 03L
Number of entries in BioLiP: 1
Chemical formula: C21 H14 Cl3 N O3 S
InChI: InChI=1S/C21H14Cl3NO3S/c22-12-8-9-19(17(24)10-12)29-18-7-3-6-16(23)15(18)11-25-20(26)13-4-1-2-5-14(13)21(27)28/h1-10H,11H2,(H,25,26)(H,27,28)
InChIKey: HLWGMGIORMMWMJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc3cc(Cl)ccc3Sc1cccc(Cl)c1CNC(=O)c2ccccc2C(=O)O
CACTVS 3.370OC(=O)c1ccccc1C(=O)NCc2c(Cl)cccc2Sc3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.7.2c1ccc(c(c1)C(=O)NCc2c(cccc2Cl)Sc3ccc(cc3Cl)Cl)C(=O)O
Name:2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid
ZINC: ZINC000095920808
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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