Chemical Components in the PDB

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X1N : Summary

Code

X1N

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 2-methyl-N-[(1Z)-3-nitrocyclohexa-2,4-dien-1-ylidene]-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-8-amine
OpenEye OEToolkits 1.6.1 N-(2-methyl-4,5-dihydropyrimido[5,4-g][1,3]benzothiazol-8-yl)-3-nitro-cyclohexa-2,4-dien-1-imine

Formula

C16 H13 N5 O2 S

Formal charge

0

Molecular weight

339.372 Da

SMILES

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

IUPAC 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-

IUPAC InChI key

CMWWYSDXIZEJPA-ODLFYWEKSA-N
X1N

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned