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Summary Geometry Related PDB entries

ZGD

Summary

Name:	N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea
Formula:	C19 H14 Cl2 F3 N5 O2
Formal charge:	0
Formula weight:	472.248 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits	2.0.7	1-[3,5-bis(chloranyl)-4-[6-(methylamino)pyrimidin-4-yl]oxy-phenyl]-3-[3-(trifluoromethyl)phenyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cc(ccc3)C(F)(F)F)cc2Cl)ncn1
InChI	InChI	1.03	InChI=1S/C19H14Cl2F3N5O2/c1-25-15-8-16(27-9-26-15)31-17-13(20)6-12(7-14(17)21)29-18(30)28-11-4-2-3-10(5-11)19(22,23)24/h2-9H,1H3,(H,25,26,27)(H2,28,29,30)
InChIKey	InChI	1.03	QOQADIYOLOHRAW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2Cl)ncn1
SMILES	CACTVS	3.385	CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2Cl)ncn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNc1cc(ncn1)Oc2c(cc(cc2Cl)NC(=O)Nc3cccc(c3)C(F)(F)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	CNc1cc(ncn1)Oc2c(cc(cc2Cl)NC(=O)Nc3cccc(c3)C(F)(F)F)Cl

222415

PDB entries from 2024-07-10

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