BioLiP

PDB

BioLiP

PDB CCD ID:

A1EHM

Number of entries in BioLiP:

Chemical formula:

C11 H9 N O2 S

InChI:

InChI=1S/C11H9NO2S/c13-11(14)9-4-6-5-12-7-2-1-3-8(15-9)10(6)7/h1-3,5,9,12H,4H2,(H,13,14)/t9-/m1/s1

InChIKey:

IBFALAJQGUDUBZ-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c3c(c1)S[C@H](Cc3c[nH]2)C(=O)O
CACTVS 3.385	OC(=O)[CH]1Cc2c[nH]c3cccc(S1)c23
OpenEye OEToolkits 2.0.7	c1cc2c3c(c1)SC(Cc3c[nH]2)C(=O)O
CACTVS 3.385	OC(=O)[C@H]1Cc2c[nH]c3cccc(S1)c23

Name:

(6~{R})-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraene-6-carboxylic acid;
3-Demethylchuangxinmycin

ChEMBL:

CHEMBL5278338

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).