BioLiP

PDB

BioLiP

PDB CCD ID:

CPM

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O2 S

InChI:

InChI=1S/C11H16N2O2S/c1-16(12,13)8-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,14,15)/t10-/m1/s1

InChIKey:

FKHYVJWYNYZPCA-SNVBAGLBSA-N

SMILES:

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

Name:

S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE

ZINC:

ZINC000003874901

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).