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BioLiP

PDB CCD ID: XLD
Number of entries in BioLiP: 1
Chemical formula: C23 H20 Cl3 N5 O4 S
InChI: InChI=1S/C23H20Cl3N5O4S/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
InChIKey: FBXIHZSULWMHJY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(Cc1csc(c1Cl)C(=O)Nc2c(cc(cc2OC)Cl)C(=O)Nc3ccc(cn3)Cl)C4=NCCO4
CACTVS 3.341COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c3scc(CN(C)C4=NCCO4)c3Cl
ACDLabs 10.04Clc1c(scc1CN(C2=NCCO2)C)C(=O)Nc4c(C(=O)Nc3ncc(Cl)cc3)cc(Cl)cc4OC
Name:3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]CARBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2-OXAZOLYL)METHYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE
ChEMBL: CHEMBL173994
ZINC: ZINC000001493808
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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