SEQ2FUN

BioLiP

PDB CCD ID: A1BWT
Number of entries in BioLiP: 1
Chemical formula: C20 H29 N3 O6
InChI: InChI=1S/C20H29N3O6/c1-14(24)21-10-6-3-7-11-22-19(28)16(12-15-8-4-2-5-9-15)23-20(29)17(25)13-18(26)27/h2,4-5,8-9,16-17,25H,3,6-7,10-13H2,1H3,(H,21,24)(H,22,28)(H,23,29)(H,26,27)/t16-,17+/m0/s1
InChIKey: DEIZDXKQOQMCEV-DLBZAZTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)CC(O)=O
OpenEye OEToolkits 3.1.0.0CC(=O)NCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)O
ACDLabs 14.52O=C(O)CC(O)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCNC(C)=O
CACTVS 3.385CC(=O)NCCCCCNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](O)CC(O)=O
OpenEye OEToolkits 3.1.0.0CC(=O)NCCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)O
Name:(3R)-4-({(2S)-1-[(5-acetamidopentyl)amino]-1-oxo-3-phenylpropan-2-yl}amino)-3-hydroxy-4-oxobutanoic acid
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).