Chemical Components in the PDB

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QH4 : Summary

Code

QH4

One-letter code

X

Molecule name

{(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 {(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile
OpenEye OEToolkits 2.0.7 2-[(2~{S})-4-[2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoyl-piperazin-2-yl]ethanenitrile

Formula

C32 H39 N7 O2

Formal charge

0

Molecular weight

553.698 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C#N)C1CN(CCN1C(=O)CC)c2nc(nc3CN(CCc23)c4c5c(ccc4)cccc5)OCC6CCCN6C
SMILES CACTVS 3.385 CCC(=O)N1CCN(C[CH]1CC#N)c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5cccc6
Canonical SMILES CACTVS 3.385 CCC(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN(CC3)c5cccc6c5cccc6

IUPAC InChI

InChI=1S/C32H39N7O2/c1-3-30(40)39-19-18-38(20-24(39)13-15-33)31-27-14-17-37(29-12-6-9-23-8-4-5-11-26(23)29)21-28(27)34-32(35-31)41-22-25-10-7-16-36(25)2/h4-6,8-9,11-12,24-25H,3,7,10,13-14,16-22H2,1-2H3/t24-,25-/m0/s1

IUPAC InChI key

CRZFLRFKRKGUET-DQEYMECFSA-N
QH4

wwPDB Information

Atom count

80 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-01

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned