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BioLiP

PDB CCD ID: A1AAS
Number of entries in BioLiP: 1
Chemical formula: C18 H22 N4 O2
InChI: InChI=1S/C18H22N4O2/c1-13-10-14(12-19-11-13)20-17(23)18(24)22-9-4-3-6-16(22)15-7-5-8-21(15)2/h5,7-8,10-12,16H,3-4,6,9H2,1-2H3,(H,20,23)/t16-/m1/s1
InChIKey: LOEKIZPFXJEWMS-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cnc1)NC(=O)C(=O)N2CCCCC2c3cccn3C
CACTVS 3.385Cn1cccc1[C@H]2CCCCN2C(=O)C(=O)Nc3cncc(C)c3
OpenEye OEToolkits 2.0.7Cc1cc(cnc1)NC(=O)C(=O)N2CCCC[C@@H]2c3cccn3C
CACTVS 3.385Cn1cccc1[CH]2CCCCN2C(=O)C(=O)Nc3cncc(C)c3
ACDLabs 12.01O=C(C(=O)Nc1cc(C)cnc1)N1CCCCC1c1cccn1C
Name:N-(5-methylpyridin-3-yl)-2-[(2R)-2-(1-methyl-1H-pyrrol-2-yl)piperidin-1-yl]-2-oxoacetamide
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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