Chemical Components in the PDB

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M1R : Summary

Code

M1R

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits 2.0.7 1-[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]piperazin-1-yl]propan-1-one

Formula

C30 H38 N6 O2

Formal charge

0

Molecular weight

514.662 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5(N2Cc3nc(nc(N1CCN(CC1)C(CC)=O)c3CC2)OCC4N(C)CCC4)cccc6c5cccc6
SMILES CACTVS 3.385 CCC(=O)N1CCN(CC1)c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCN(CC1)c2c3c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5cccc6
Canonical SMILES CACTVS 3.385 CCC(=O)N1CCN(CC1)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCN(CC1)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN(CC3)c5cccc6c5cccc6

IUPAC InChI

InChI=1S/C30H38N6O2/c1-3-28(37)34-16-18-35(19-17-34)29-25-13-15-36(27-12-6-9-22-8-4-5-11-24(22)27)20-26(25)31-30(32-29)38-21-23-10-7-14-33(23)2/h4-6,8-9,11-12,23H,3,7,10,13-21H2,1-2H3/t23-/m0/s1

IUPAC InChI key

PCPBPWDPZNCVFV-QHCPKHFHSA-N
M1R

wwPDB Information

Atom count

76 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-31

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned