BioLiP

PDB

BioLiP

PDB CCD ID:

A1IRR

Number of entries in BioLiP:

Chemical formula:

C23 H26 N2 O4 S

InChI:

InChI=1S/C23H26N2O4S/c1-15-7-9-17(10-8-15)18-11-12-19(23(28)29)25(18)21(26)14-24-22(27)20(30)13-16-5-3-2-4-6-16/h2-10,18-20,30H,11-14H2,1H3,(H,24,27)(H,28,29)/t18-,19+,20+/m1/s1

InChIKey:

LQAZEFOQORVDKT-AABGKKOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1)[CH]2CC[CH](N2C(=O)CNC(=O)[CH](S)Cc3ccccc3)C(O)=O
CACTVS 3.385	Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CNC(=O)[C@@H](S)Cc3ccccc3)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C2CCC(N2C(=O)CNC(=O)C(Cc3ccccc3)S)C(=O)O
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CNC(=O)[C@H](Cc3ccccc3)S)C(=O)O

Name:

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

ChEMBL:

CHEMBL315037

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).