SEQ2FUN

BioLiP

PDB CCD ID: 6EH
Number of entries in BioLiP: 2
Chemical formula: C24 H31 N3 O4
InChI: InChI=1S/C24H31N3O4/c1-30-24(29)27-22(23(28)26-14-8-13-20-17-25-15-16-31-20)21(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,20-22,25H,8,13-17H2,1H3,(H,26,28)(H,27,29)/t20-,22+/m1/s1
InChIKey: JLOXTJQCNGOWCO-IRLDBZIGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4COC(=O)NC(C(c1ccccc1)c2ccccc2)C(=O)NCCCC3CNCCO3
CACTVS 3.385
OpenEye OEToolkits 2.0.4		COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCC[C@@H]3CNCCO3
ACDLabs 12.01C3NCC(CCCNC(=O)C(C(c1ccccc1)c2ccccc2)NC(OC)=O)OC3
CACTVS 3.385COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)NCCC[CH]3CNCCO3
Name:Nalpha-(methoxycarbonyl)-N-{3-[(2R)-morpholin-2-yl]propyl}-beta-phenyl-L-phenylalaninamide
ZINC: ZINC000584904731
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).