SEQ2FUN

BioLiP

PDB CCD ID: JGG
Number of entries in BioLiP: 7
Chemical formula: C13 H15 N3 O2
InChI: InChI=1S/C13H15N3O2/c14-9-11-1-3-12(4-2-11)10-15-13(17)16-5-7-18-8-6-16/h1-4H,5-8,10H2,(H,15,17)
InChIKey: ZXWAHHRBFVCEAR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C2CN(C(NCc1ccc(C#N)cc1)=O)CCO2
CACTVS 3.385O=C(NCc1ccc(cc1)C#N)N2CCOCC2
OpenEye OEToolkits 2.0.6c1cc(ccc1CNC(=O)N2CCOCC2)C#N
Name:N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide
ChEMBL: CHEMBL1341300
ZINC: ZINC000000158077
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).