BioLiP

PDB

BioLiP

PDB CCD ID:

A1IRQ

Number of entries in BioLiP:

Chemical formula:

C22 H24 N2 O6 S

InChI:

InChI=1S/C22H24N2O6S/c25-15-6-4-13(5-7-15)10-19(31)21(28)23-12-20(27)24-17(8-9-18(24)22(29)30)14-2-1-3-16(26)11-14/h1-7,11,17-19,25-26,31H,8-10,12H2,(H,23,28)(H,29,30)/t17-,18+,19+/m1/s1

InChIKey:

YPWYWKIJWOXKKV-QYZOEREBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)O)[C@H]2CC[C@H](N2C(=O)CNC(=O)[C@H](Cc3ccc(cc3)O)S)C(=O)O
CACTVS 3.385	OC(=O)[C@@H]1CC[C@@H](N1C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)c3cccc(O)c3
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)O)C2CCC(N2C(=O)CNC(=O)C(Cc3ccc(cc3)O)S)C(=O)O
CACTVS 3.385	OC(=O)[CH]1CC[CH](N1C(=O)CNC(=O)[CH](S)Cc2ccc(O)cc2)c3cccc(O)c3

Name:

(2~{S},5~{R})-5-(3-hydroxyphenyl)-1-[2-[[(2~{S})-3-(4-hydroxyphenyl)-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid

ChEMBL:

CHEMBL329823

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).