SEQ2FUN

BioLiP

PDB CCD ID: A1BSY
Number of entries in BioLiP: 1
Chemical formula: C15 H18 N4 O3
InChI: InChI=1S/C15H18N4O3/c1-22-13-5-4-10(8-16)7-12(13)18-15(21)19-6-2-3-11(9-19)14(17)20/h4-5,7,11H,2-3,6,9H2,1H3,(H2,17,20)(H,18,21)/t11-/m0/s1
InChIKey: TYTJRRUJUZJIIU-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(N)=O)C#N
OpenEye OEToolkits 3.1.0.0COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(=O)N)C#N
OpenEye OEToolkits 3.1.0.0COc1ccc(cc1NC(=O)N2CCCC(C2)C(=O)N)C#N
ACDLabs 14.52O=C(Nc1cc(C#N)ccc1OC)N1CCCC(C1)C(N)=O
CACTVS 3.385COc1ccc(cc1NC(=O)N2CCC[CH](C2)C(N)=O)C#N
Name:(3S)-N~1~-(5-cyano-2-methoxyphenyl)piperidine-1,3-dicarboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).