BioLiP

PDB

BioLiP

PDB CCD ID:

RRT

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O3 S

InChI:

InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1

InChIKey:

REPVVNYZORKKPQ-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[C@H](CS)NC(=O)CC(=O)O
ACDLabs 10.04	O=C(O)CC(=O)NC(Cc1ccccc1)CS
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC(CS)NC(=O)CC(=O)O
CACTVS 3.341	OC(=O)CC(=O)N[CH](CS)Cc1ccccc1
CACTVS 3.341	OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1

Name:

(R)-RETRO-THIORPHAN;
3-{[(1R)-1-BENZYL-2-SULFANYLETHYL]AMINO}-3-OXOPROPANOIC ACID

ChEMBL:

CHEMBL45412

DrugBank:

DB01935

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).