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Summary Geometry Related PDB entries

CK7

Summary

Name:	[4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE
Formula:	C14 H12 N6 O2 S
Formal charge:	0
Formula weight:	328.349 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
OpenEye OEToolkits	1.5.0	4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1cccc(c1)Nc3nc(c2sc(nc2C)N)ccn3
SMILES_CANONICAL	CACTVS	3.341	Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2
SMILES	CACTVS	3.341	Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
InChIKey	InChI	1.03	DYTKVFHLKPDNRW-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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