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BioLiP

PDB CCD ID: D9S
Number of entries in BioLiP: 2
Chemical formula: C23 H29 N5 O2 S
InChI: InChI=1S/C23H29N5O2S/c1-28(15-17-5-3-2-4-6-17)16-21-13-20(27-30-21)11-19-14-24-8-7-18(19)12-22(29)26-23-25-9-10-31-23/h2-6,9-10,13,18-19,24H,7-8,11-12,14-16H2,1H3,(H,25,26,29)/t18-,19-/m0/s1
InChIKey: UCRRMFAAQQXDGH-OALUTQOASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(Cc1onc(C[CH]2CNCC[CH]2CC(=O)Nc3sccn3)c1)Cc4ccccc4
CACTVS 3.385CN(Cc1onc(C[C@H]2CNCC[C@H]2CC(=O)Nc3sccn3)c1)Cc4ccccc4
OpenEye OEToolkits 2.0.6CN(Cc1ccccc1)Cc2cc(no2)CC3CNCCC3CC(=O)Nc4nccs4
ACDLabs 12.01c1cc(ccc1)CN(Cc2cc(no2)CC3CNCCC3CC(Nc4nccs4)=O)C
OpenEye OEToolkits 2.0.6CN(Cc1ccccc1)Cc2cc(no2)C[C@H]3CNCC[C@H]3CC(=O)Nc4nccs4
Name:2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide
ZINC: ZINC000012482038
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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