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BioLiP

PDB CCD ID: 0VA
Number of entries in BioLiP: 4
Chemical formula: C20 H19 Cl2 N5 O2 S
InChI: InChI=1S/C20H19Cl2N5O2S/c1-10-16(18(27-30-10)12-3-5-13(29-2)6-4-12)19(28)26-20(24)25-9-11-7-14(21)17(23)15(22)8-11/h3-8H,9,23H2,1-2H3,(H3,24,25,26,28)
InChIKey: DPJQBOWFYJTIJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(cc(Cl)c1N)CNC(=[N@H])NC(=O)c3c(snc3c2ccc(OC)cc2)C
OpenEye OEToolkits 1.7.6[H]/N=C(/NCc1cc(c(c(c1)Cl)N)Cl)\NC(=O)c2c(snc2c3ccc(cc3)OC)C
OpenEye OEToolkits 1.7.6Cc1c(c(ns1)c2ccc(cc2)OC)C(=O)NC(=N)NCc3cc(c(c(c3)Cl)N)Cl
CACTVS 3.370COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(Cl)c(N)c(Cl)c3
Name:N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
ChEMBL: CHEMBL2178178
ZINC: ZINC000043151687
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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