Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

MV4 : Summary

Code

MV4

One-letter code

X

Molecule name

7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine
OpenEye OEToolkits 2.0.7 7-[(3~{R})-3-azanylpyrrolidin-1-yl]-6-naphthalen-1-yl-pyrido[2,3-d]pyrimidin-2-amine

Formula

C21 H20 N6

Formal charge

0

Molecular weight

356.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c13nc(ncc1cc(c(N2CCC(N)C2)n3)c5c4ccccc4ccc5)N
SMILES CACTVS 3.385 N[CH]1CCN(C1)c2nc3nc(N)ncc3cc2c4cccc5ccccc45
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cccc2c3cc4cnc(nc4nc3N5CCC(C5)N)N
Canonical SMILES CACTVS 3.385 N[C@@H]1CCN(C1)c2nc3nc(N)ncc3cc2c4cccc5ccccc45
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cccc2c3cc4cnc(nc4nc3N5CC[C@H](C5)N)N

IUPAC InChI

InChI=1S/C21H20N6/c22-15-8-9-27(12-15)20-18(10-14-11-24-21(23)26-19(14)25-20)17-7-3-5-13-4-1-2-6-16(13)17/h1-7,10-11,15H,8-9,12,22H2,(H2,23,24,25,26)/t15-/m1/s1

IUPAC InChI key

LGFLKSRFTIOLSI-OAHLLOKOSA-N
MV4

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-17

Last modified at

2020-02-07

Status

Released

Obsoleted

Not Assigned