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Summary Geometry Related PDB entries

7AA

Summary

Name:	methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
Formula:	C17 H11 Cl2 N5 O S
Formal charge:	0
Formula weight:	404.273 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)/b20-15+
InChIKey	InChI	1.03	QSGKPYRFWJINEH-HMMYKYKNSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(Cl)cc4Cl)c23)n1
SMILES	CACTVS	3.385	COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(Cl)cc4Cl)c23)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	COC(=N)c1nc2ccc3c(c2s1)c(ncn3)Nc4ccc(cc4Cl)Cl
SMILES	OpenEye OEToolkits	2.0.5	COC(=N)c1nc2ccc3c(c2s1)c(ncn3)Nc4ccc(cc4Cl)Cl

222415

數據於2024-07-10公開中

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