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BioLiP

PDB CCD ID: WE1
Number of entries in BioLiP: 1
Chemical formula: C20 H27 N5 O3 S
InChI: InChI=1S/C20H27N5O3S/c1-3-20(2,25-9-11-28-12-10-25)14-22-18(27)23-16-6-4-15(5-7-16)17(26)24-19-21-8-13-29-19/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,24,26)(H2,22,23,27)/t20-/m1/s1
InChIKey: DBKPEQXYKJIJBQ-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@](C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2sccn2)N3CCOCC3
OpenEye OEToolkits 2.0.7CC[C@](C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2)N3CCOCC3
CACTVS 3.385CC[C](C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2sccn2)N3CCOCC3
ACDLabs 12.01n3c(NC(c2ccc(NC(NCC(C)(CC)N1CCOCC1)=O)cc2)=O)scc3
OpenEye OEToolkits 2.0.7CCC(C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2)N3CCOCC3
Name:4-({[(2R)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide
ZINC: ZINC000058438409
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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