BioLiP

PDB

BioLiP

PDB CCD ID:

X1N

Number of entries in BioLiP:

Chemical formula:

C16 H13 N5 O2 S

InChI:

InChI=1S/C16H13N5O2S/c1-9-18-13-6-5-10-8-17-16(20-14(10)15(13)24-9)19-11-3-2-4-12(7-11)21(22)23/h2,4,7-8H,3,5-6H2,1H3/b19-11-

InChIKey:

CMWWYSDXIZEJPA-ODLFYWEKSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[O-][N+](=O)C=4C=CCC(=N\c1ncc3c(n1)c2sc(nc2CC3)C)\C=4
OpenEye OEToolkits 1.6.1	Cc1nc2c(s1)-c3c(cnc(n3)N=C4CC=CC(=C4)[N+](=O)[O-])CC2
CACTVS 3.352	Cc1sc2c(CCc3cnc(N=C4CC=CC(=C4)[N+]([O-])=O)nc23)n1

Name:

2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE

ZINC:

ZINC000103560728

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).