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BioLiP

PDB CCD ID: A1AAU
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N4 O3
InChI: InChI=1S/C20H22N4O3/c1-13-7-8-17(14-5-3-2-4-6-14)24(12-13)20(27)19(26)23-16-9-15(18(21)25)10-22-11-16/h2-6,9-11,13,17H,7-8,12H2,1H3,(H2,21,25)(H,23,26)/t13-,17+/m0/s1
InChIKey: WOYROHAMDDQRBO-SUMWQHHRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)Nc1cc(cnc1)C(N)=O
OpenEye OEToolkits 2.0.7CC1CCC(N(C1)C(=O)C(=O)Nc2cc(cnc2)C(=O)N)c3ccccc3
OpenEye OEToolkits 2.0.7C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cc(cnc2)C(=O)N)c3ccccc3
CACTVS 3.385C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cncc(c2)C(N)=O)c3ccccc3
CACTVS 3.385C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cncc(c2)C(N)=O)c3ccccc3
Name:5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide
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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