SEQ2FUN

BioLiP

PDB CCD ID: A1BK4
Number of entries in BioLiP: 1
Chemical formula: C24 H40 N4 O7
InChI: InChI=1S/C24H40N4O7/c1-15(2)13-18(20(29)23(32)35-3)27-21(30)17(11-7-8-12-25)26-22(31)19(28-24(33)34)14-16-9-5-4-6-10-16/h4-6,9-10,15,17-20,24,28-29,33-34H,7-8,11-14,25H2,1-3H3,(H,26,31)(H,27,30)/t17-,18-,19-,20+/m0/s1
InChIKey: FKYXTMPITQBLQQ-LWYYNNOASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(O)O
OpenEye OEToolkits 3.1.0.0CC(C)C[C@@H]([C@H](C(=O)OC)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(O)O
OpenEye OEToolkits 3.1.0.0CC(C)CC(C(C(=O)OC)O)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(O)O
CACTVS 3.385COC(=O)[CH](O)[CH](CC(C)C)NC(=O)[CH](CCCCN)NC(=O)[CH](Cc1ccccc1)NC(O)O
ACDLabs 14.52O=C(OC)C(O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(NC(O)O)Cc1ccccc1
Name:N-(dihydroxymethyl)-L-phenylalanyl-N-[(2R,3S)-2-hydroxy-1-methoxy-5-methyl-1-oxohexan-3-yl]-L-lysinamide;
methyl (5S,8S,11S)-8-(4-aminobutyl)-5-benzyl-11-isobutyl-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10-triazatridecan-13-oate bound form
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).