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Summary Geometry Related PDB entries

Y1U

Summary

Name:	3-(2,6-dichlorophenyl)-7-{[(2R)-2-hydroxy-2-phenylethyl]amino}-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
Formula:	C21 H19 Cl2 N5 O2
Formal charge:	0
Formula weight:	444.314 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(2,6-dichlorophenyl)-7-{[(2R)-2-hydroxy-2-phenylethyl]amino}-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
OpenEye OEToolkits	2.0.7	3-[2,6-bis(chloranyl)phenyl]-1-methyl-7-[[(2~{R})-2-oxidanyl-2-phenyl-ethyl]amino]-4~{H}-pyrimido[4,5-d]pyrimidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(Cl)c1N1Cc2cnc(nc2N(C)C1=O)NCC(O)c1ccccc1
InChI	InChI	1.06	InChI=1S/C21H19Cl2N5O2/c1-27-19-14(12-28(21(27)30)18-15(22)8-5-9-16(18)23)10-24-20(26-19)25-11-17(29)13-6-3-2-4-7-13/h2-10,17,29H,11-12H2,1H3,(H,24,25,26)
InChIKey	InChI	1.06	YYLSSOPTVUREJF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(Cc2cnc(NC[C@H](O)c3ccccc3)nc12)c4c(Cl)cccc4Cl
SMILES	CACTVS	3.385	CN1C(=O)N(Cc2cnc(NC[CH](O)c3ccccc3)nc12)c4c(Cl)cccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2c(cnc(n2)NC[C@@H](c3ccccc3)O)CN(C1=O)c4c(cccc4Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN1c2c(cnc(n2)NCC(c3ccccc3)O)CN(C1=O)c4c(cccc4Cl)Cl

251174

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