SEQ2FUN

BioLiP

PDB CCD ID: A1BQN
Number of entries in BioLiP: 2
Chemical formula: C14 H16 N4 O2
InChI: InChI=1S/C14H16N4O2/c15-8-10-3-1-5-12(7-10)17-14(20)18-6-2-4-11(9-18)13(16)19/h1,3,5,7,11H,2,4,6,9H2,(H2,16,19)(H,17,20)/t11-/m0/s1
InChIKey: USAPPLNLVADEDO-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)NC(=O)N2CCCC(C2)C(=O)N)C#N
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cccc(c2)C#N
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N)C#N
ACDLabs 14.52O=C(Nc1cc(C#N)ccc1)N1CCCC(C1)C(N)=O
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)Nc2cccc(c2)C#N
Name:(3S)-N~1~-(3-cyanophenyl)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).