BioLiP

PDB

BioLiP

PDB CCD ID:

G4A

Number of entries in BioLiP:

Chemical formula:

C19 H19 N2 O4 S2

InChI:

InChI=1S/C19H18N2O4S2/c1-20-14-7-2-4-9-16(14)25-18(20)13-19-21(11-6-12-27(22,23)24)15-8-3-5-10-17(15)26-19/h2-5,7-10,13H,6,11-12H2,1H3/p+1

InChIKey:

AHPYSIGATYXERL-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN\1c2ccccc2O/C1=C\c3[n+](c4ccccc4s3)CCCS(=O)(=O)O
ACDLabs 12.01	c4c3c(O\C(=C/c2sc1ccccc1[n+]2CCCS(O)(=O)=O)N3C)ccc4
CACTVS 3.385	CN1\C(Oc2ccccc12)=C\c3sc4ccccc4[n+]3CCC[S](O)(=O)=O
OpenEye OEToolkits 2.0.6	CN1c2ccccc2OC1=Cc3[n+](c4ccccc4s3)CCCS(=O)(=O)O
CACTVS 3.385	CN1C(Oc2ccccc12)=Cc3sc4ccccc4[n+]3CCC[S](O)(=O)=O

Name:

2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium

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).