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Summary Geometry Related PDB entries

7X2

Summary

Name:	N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE
Formula:	C20 H19 Cl N4 O5
Formal charge:	0
Formula weight:	430.842 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc4OCOc4c1Nc2nc(ncc2)Nc3cc(OC)c(OC)c(OC)c3
SMILES_CANONICAL	CACTVS	3.341	COc1cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc(OC)c1OC
SMILES	CACTVS	3.341	COc1cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc(OC)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cc(cc(c1OC)OC)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl
SMILES	OpenEye OEToolkits	1.5.0	COc1cc(cc(c1OC)OC)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl
InChI	InChI	1.03	InChI=1S/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)
InChIKey	InChI	1.03	HMKLUOPMOJOUDZ-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

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