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Summary Geometry Related PDB entries

X1N

Summary

Name:	2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE
Formula:	C16 H13 N5 O2 S
Formal charge:	0
Formula weight:	339.372 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)C=4C=CCC(=N\c1ncc3c(n1)c2sc(nc2CC3)C)\C=4
SMILES_CANONICAL	CACTVS	3.352	Cc1sc2c(CCc3cnc(N=C4CC=CC(=C4)[N+]([O-])=O)nc23)n1
SMILES	CACTVS	3.352	Cc1sc2c(CCc3cnc(N=C4CC=CC(=C4)[N+]([O-])=O)nc23)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	Cc1nc2c(s1)-c3c(cnc(n3)N=C4CC=CC(=C4)[N+](=O)[O-])CC2
SMILES	OpenEye OEToolkits	1.6.1	Cc1nc2c(s1)-c3c(cnc(n3)N=C4CC=CC(=C4)[N+](=O)[O-])CC2
InChI	InChI	1.03	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	InChI	1.03	CMWWYSDXIZEJPA-ODLFYWEKSA-N

222415

건을2024-07-10부터공개중

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