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Summary Geometry Related PDB entries

7X7

Summary

Name:	N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE
Formula:	C21 H20 Cl N5 O3
Formal charge:	0
Formula weight:	425.868 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N~4~-(5-chloro-1,3-benzodioxol-4-yl)-N~2~-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
OpenEye OEToolkits	1.5.0	N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2ccc1OCOc1c2Nc3nc(ncc3)Nc5cc(N4CCOCC4)ccc5
SMILES_CANONICAL	CACTVS	3.341	Clc1ccc2OCOc2c1Nc3ccnc(Nc4cccc(c4)N5CCOCC5)n3
SMILES	CACTVS	3.341	Clc1ccc2OCOc2c1Nc3ccnc(Nc4cccc(c4)N5CCOCC5)n3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)N2CCOCC2)Nc3nccc(n3)Nc4c(ccc5c4OCO5)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)N2CCOCC2)Nc3nccc(n3)Nc4c(ccc5c4OCO5)Cl
InChI	InChI	1.03	InChI=1S/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)
InChIKey	InChI	1.03	PNEWIQAEGKQNCE-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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