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BioLiP

PDB CCD ID: 0VB
Number of entries in BioLiP: 4
Chemical formula: C23 H24 Cl N5 O3 S
InChI: InChI=1S/C23H24ClN5O3S/c1-12-9-15(10-18(24)20(12)27-14(3)30)11-26-23(25)28-22(31)19-13(2)33-29-21(19)16-5-7-17(32-4)8-6-16/h5-10H,11H2,1-4H3,(H,27,30)(H3,25,26,28,31)
InChIKey: MQPJKTGBSCCWTI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1NC(=O)C)Cl)CNC(=N)NC(=O)c2c(snc2c3ccc(cc3)OC)C
OpenEye OEToolkits 1.7.6[H]/N=C(\NCc1cc(c(c(c1)Cl)NC(=O)C)C)/NC(=O)c2c(snc2c3ccc(cc3)OC)C
ACDLabs 12.01O=C(Nc1c(cc(cc1Cl)CNC(=[N@H])NC(=O)c3c(snc3c2ccc(OC)cc2)C)C)C
CACTVS 3.370COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(C)c(NC(C)=O)c(Cl)c3
Name:N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
ChEMBL: CHEMBL2178181
ZINC: ZINC000043151686
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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