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BioLiP

PDB CCD ID: 993
Number of entries in BioLiP: 1
Chemical formula: C23 H19 Cl3 N6 O3 S
InChI: InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
InChIKey: LLHSZBPXQIOQJJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNc1nccn1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)Cl)C(=O)Nc4ccc(cn4)Cl
ACDLabs 10.04Clc1ccc(nc1)NC(=O)c2cc(Cl)cc(OC)c2NC(=O)c3scc(c3Cl)Cn4c(ncc4)NC
CACTVS 3.341CNc1nccn1Cc2csc(C(=O)Nc3c(OC)cc(Cl)cc3C(=O)Nc4ccc(Cl)cn4)c2Cl
Name:3-CHLORO-4-(2-METHYLAMINO-IMIDAZOL-1-YLMETHYL)-THIOPHENE-2-CARBOXYLIC ACID [4-CHLORO-2-(5-CHLORO-PYRIDIN-2-YLCARBAMOYL)-6-METHOXY-PHENYL]-AMIDE
ChEMBL: CHEMBL427421
ZINC: ZINC000014963211
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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