SEQ2FUN

BioLiP

PDB CCD ID: A1BK3
Number of entries in BioLiP: 1
Chemical formula: C25 H35 N5 O8
InChI: InChI=1S/C25H35N5O8/c1-38-24(35)20(31)18(14-16-10-12-27-21(16)32)29-22(33)17(9-5-6-11-26)28-23(34)19(30-25(36)37)13-15-7-3-2-4-8-15/h2-4,7-8,12,16-20,30-31H,5-6,9-11,13-14,26H2,1H3,(H,28,34)(H,29,33)(H,36,37)/t16-,17-,18-,19-,20+/m0/s1
InChIKey: WFSLHCGPTMFRHH-VYJAJWGXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COC(=O)[C@@H]([C@H](C[C@@H]1CC=NC1=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)O)O
OpenEye OEToolkits 3.1.0.0COC(=O)C(C(CC1CC=NC1=O)NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC(=O)O)O
CACTVS 3.385COC(=O)[C@H](O)[C@H](C[C@@H]1CC=NC1=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(O)=O
ACDLabs 14.52O=C1N=CCC1CC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)O)C(O)C(=O)OC
CACTVS 3.385COC(=O)[CH](O)[CH](C[CH]1CC=NC1=O)NC(=O)[CH](CCCCN)NC(=O)[CH](Cc2ccccc2)NC(O)=O
Name:N-carboxy-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]butan-2-yl}-L-lysinamide
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).