BioLiP

PDB

BioLiP

PDB CCD ID:

9E0

Number of entries in BioLiP:

Chemical formula:

C12 H11 N O2 S

InChI:

InChI=1S/C12H11NO2S/c1-6-7-5-13-8-3-2-4-9(10(7)8)16-11(6)12(14)15/h2-6,11,13H,1H3,(H,14,15)/t6-,11+/m0/s1

InChIKey:

DKHFLDXCKWDVMF-UPONEAKYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O
CACTVS 3.385	C[CH]1[CH](Sc2cccc3[nH]cc1c23)C(O)=O
OpenEye OEToolkits 2.0.6	CC1c2c[nH]c3c2c(ccc3)SC1C(=O)O
OpenEye OEToolkits 2.0.6	C[C@H]1c2c[nH]c3c2c(ccc3)S[C@H]1C(=O)O

Name:

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

ChEMBL:

CHEMBL320316

ZINC:

ZINC000013480036

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).