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BioLiP

PDB CCD ID: XHX
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N4 O S
InChI: InChI=1S/C17H20N4OS/c1-10-20-21-17(23-10)19-16(22)12-5-2-4-11(8-12)14-9-15(14)18-13-6-3-7-13/h2,4-5,8,13-15,18H,3,6-7,9H2,1H3,(H,19,21,22)/t14-,15+/m1/s1
InChIKey: HQRYNOVKRKLADI-CABCVRRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnc(s1)NC(=O)c2cccc(c2)C3CC3NC4CCC4
OpenEye OEToolkits 2.0.7Cc1nnc(s1)NC(=O)c2cccc(c2)[C@H]3C[C@@H]3NC4CCC4
CACTVS 3.385Cc1sc(NC(=O)c2cccc(c2)[CH]3C[CH]3NC4CCC4)nn1
ACDLabs 12.01Cc1nnc(NC(=O)c2cccc(c2)C2CC2NC2CCC2)s1
CACTVS 3.385Cc1sc(NC(=O)c2cccc(c2)[C@H]3C[C@@H]3NC4CCC4)nn1
Name:3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
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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