BioLiP

PDB

BioLiP

PDB CCD ID:

QQH

Number of entries in BioLiP:

Chemical formula:

C19 H23 N2 O3 S

InChI:

InChI=1S/C19H22N2O3S/c1-11-6-5-7-13(12(11)2)8-14-9-16(22)21-15(19(23)24)10-25-18(21)17(14)20(3)4/h5-7,9,15H,8,10H2,1-4H3,(H,23,24)/p+1/t15-/m0/s1

InChIKey:

ROYOKFGWFIQXTM-HNNXBMFYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3cccc(C)c3C)C(O)=O
OpenEye OEToolkits 2.0.6	Cc1cccc(c1C)CC2=CC(=O)N3C(CSC3=C2[NH+](C)C)C(=O)O
OpenEye OEToolkits 2.0.6	Cc1cccc(c1C)CC2=CC(=O)N3[C@@H](CSC3=C2[NH+](C)C)C(=O)O
CACTVS 3.385	C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc(C)c3C)C(O)=O

Name:

[(3~{R})-3-carboxy-7-[(2,3-dimethylphenyl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium

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).