BioLiP

PDB

BioLiP

PDB CCD ID:

K70

Number of entries in BioLiP:

Chemical formula:

C19 H16 N3 O2 S

InChI:

InChI=1S/C19H15N3O2S/c23-19(21-24)14-9-7-13(8-10-14)12-22-15-4-1-2-5-16(15)25-17-6-3-11-20-18(17)22/h1-11,25H,12H2,(H-,21,23,24)/p+1

InChIKey:

AIQWDXVAECMLSN-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 12.01	C(=O)(NO)c4ccc(C[n+]3c1ccccc1sc2cccnc23)cc4
OpenEye OEToolkits 2.0.6	c1cc2c(nc1)[N+](=C3C=CC=CC3=S2)Cc4ccc(cc4)C(=O)NO
CACTVS 3.385	ONC(=O)c1ccc(C[N+]2=C3C=CC=CC3=[SH]c4cccnc24)cc1

Name:

10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-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).