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BioLiP

PDB CCD ID: N0F
Number of entries in BioLiP: 1
Chemical formula: C18 H23 N3 O2 S
InChI: InChI=1S/C18H23N3O2S/c1-13-2-6-19-11-16(13)20-18(23)10-17(14-5-9-24-12-14)21-7-3-15(22)4-8-21/h2,5-6,9,11-12,15,17,22H,3-4,7-8,10H2,1H3,(H,20,23)/t17-/m1/s1
InChIKey: ASXLXOCGCKXODB-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)C[C@H](c2ccsc2)N3CCC(CC3)O
CACTVS 3.385Cc1ccncc1NC(=O)C[CH](N2CCC(O)CC2)c3cscc3
ACDLabs 12.01Cc1ccncc1NC(=O)CC(N1CCC(O)CC1)c1ccsc1
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)CC(c2ccsc2)N3CCC(CC3)O
CACTVS 3.385Cc1ccncc1NC(=O)C[C@@H](N2CCC(O)CC2)c3cscc3
Name:(3R)-3-(4-hydroxypiperidin-1-yl)-N-(4-methylpyridin-3-yl)-3-(thiophen-3-yl)propanamide
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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