BioLiP

PDB

BioLiP

PDB CCD ID:

8JV

Number of entries in BioLiP:

Chemical formula:

C24 H28 N2 O5

InChI:

InChI=1S/C24H28N2O5/c1-16-7-10-18(11-8-16)20-13-14-21(24(30)31)26(20)22(27)15-25-19(23(28)29)12-9-17-5-3-2-4-6-17/h2-8,10-11,19-21,25H,9,12-15H2,1H3,(H,28,29)(H,30,31)/t19-,20+,21-/m0/s1

InChIKey:

WVLQTFUZRYRSBE-HBMCJLEFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C2CCC(N2C(=O)CNC(CCc3ccccc3)C(=O)O)C(=O)O
CACTVS 3.385	Cc1ccc(cc1)[CH]2CC[CH](N2C(=O)CN[CH](CCc3ccccc3)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CN[C@@H](CCc3ccccc3)C(=O)O)C(=O)O
CACTVS 3.385	Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CN[C@@H](CCc3ccccc3)C(O)=O)C(O)=O

Name:

(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid

ChEMBL:

CHEMBL5075686

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).