SEQ2FUN

BioLiP

PDB CCD ID: 8J9
Number of entries in BioLiP: 3
Chemical formula: C25 H32 N2 O6
InChI: InChI=1S/C25H32N2O6/c1-2-3-9-20(26-21(24(30)31)15-12-17-7-5-4-6-8-17)23(29)27-22(25(32)33)16-18-10-13-19(28)14-11-18/h4-8,10-11,13-14,20-22,26,28H,2-3,9,12,15-16H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t20-,21-,22-/m0/s1
InChIKey: QJZUXIPDHISQFZ-FKBYEOEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O
OpenEye OEToolkits 2.0.7CCCC[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)N[C@@H](CCc2ccccc2)C(=O)O
OpenEye OEToolkits 2.0.7CCCCC(C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(CCc2ccccc2)C(=O)O
CACTVS 3.385CCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O
Name:(2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid
ChEMBL: CHEMBL5077796
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).