BioLiP

PDB

BioLiP

PDB CCD ID:

C2Q

Number of entries in BioLiP:

Chemical formula:

C22 H23 N2 O3 S

InChI:

InChI=1S/C22H22N2O3S/c1-13-8-9-14(17-7-5-4-6-16(13)17)10-15-11-19(25)24-18(22(26)27)12-28-21(24)20(15)23(2)3/h4-9,11,18H,10,12H2,1-3H3,(H,26,27)/p+1/t18-/m0/s1

InChIKey:

JKRFTQGEDGJQEE-SFHVURJKSA-O

SMILES:

Software	SMILES
CACTVS 3.385	C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O
OpenEye OEToolkits 2.0.6	Cc1ccc(c2c1cccc2)CC3=CC(=O)N4C(CSC4=C3[NH+](C)C)C(=O)O
OpenEye OEToolkits 2.0.6	Cc1ccc(c2c1cccc2)CC3=CC(=O)N4[C@@H](CSC4=C3[NH+](C)C)C(=O)O
CACTVS 3.385	C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O

Name:

[(3~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)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).