Chemical Components in the PDB

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YY7 : Summary

Code

YY7

One-letter code

X

Molecule name

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
OpenEye OEToolkits 2.0.6 3-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-1-[(3~{S})-1-[(~{E})-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4~{H}-pyrimido[4,5-d]pyrimidin-2-one

Formula

C25 H31 Cl2 N7 O4

Formal charge

0

Molecular weight

564.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1c(Cl)c(c(c(c1)OC)Cl)N2C(N(c3c(C2)cnc(NC)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O
SMILES CACTVS 3.385 CNc1ncc2CN(C(=O)N([CH]3CCN(C3)C(=O)C=CCN(C)C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl
SMILES OpenEye OEToolkits 2.0.6 CNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)C4CCN(C4)C(=O)C=CCN(C)C
Canonical SMILES CACTVS 3.385 CNc1ncc2CN(C(=O)N([C@H]3CCN(C3)C(=O)/C=C/CN(C)C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 CNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)[C@H]4CCN(C4)C(=O)/C=C/CN(C)C

IUPAC InChI

InChI=1S/C25H31Cl2N7O4/c1-28-24-29-12-15-13-33(22-20(26)17(37-4)11-18(38-5)21(22)27)25(36)34(23(15)30-24)16-8-10-32(14-16)19(35)7-6-9-31(2)3/h6-7,11-12,16H,8-10,13-14H2,1-5H3,(H,28,29,30)/b7-6+/t16-/m0/s1

IUPAC InChI key

QMKPEUWZSPDYPV-MOEXGYKKSA-N
YY7

wwPDB Information

Atom count

69 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-03

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned