BioLiP

PDB

BioLiP

PDB CCD ID:

A1EHN

Number of entries in BioLiP:

Chemical formula:

C13 H13 N O2 S

InChI:

InChI=1S/C13H13NO2S/c1-13(2)7-6-14-8-4-3-5-9(10(7)8)17-11(13)12(15)16/h3-6,11,14H,1-2H3,(H,15,16)/t11-/m0/s1

InChIKey:

PAGACRNFPGTTHG-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O
OpenEye OEToolkits 2.0.7	CC1(c2c[nH]c3c2c(ccc3)SC1C(=O)O)C
OpenEye OEToolkits 2.0.7	CC1(c2c[nH]c3c2c(ccc3)S[C@H]1C(=O)O)C
CACTVS 3.385	CC1(C)[CH](Sc2cccc3[nH]cc1c23)C(O)=O

Name:

(6~{R})-5,5-dimethyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid

ChEMBL:

CHEMBL5288489

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).