Chemical Components in the PDB

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Q55 : Summary

Code

Q55

One-letter code

X

Molecule name

4S/3694

Synonyms

(3~{S})-3-(hydroxymethyl)-5-[2-[(2-methoxypyridin-3-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S})-3-(hydroxymethyl)-5-[2-[(2-methoxypyridin-3-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

Formula

C21 H20 N6 O2

Formal charge

0

Molecular weight

388.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C](C)(CO)c4c3
SMILES OpenEye OEToolkits 2.0.7 CC1(CNc2c1cc(cc2C#N)c3ccnc(n3)Nc4cccnc4OC)CO
Canonical SMILES CACTVS 3.385 COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C@@](C)(CO)c4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]1(CNc2c1cc(cc2C#N)c3ccnc(n3)Nc4cccnc4OC)CO

IUPAC InChI

InChI=1S/C21H20N6O2/c1-21(12-28)11-25-18-14(10-22)8-13(9-15(18)21)16-5-7-24-20(26-16)27-17-4-3-6-23-19(17)29-2/h3-9,25,28H,11-12H2,1-2H3,(H,24,26,27)/t21-/m0/s1

IUPAC InChI key

PTVSCHCHSJTBBB-NRFANRHFSA-N
Q55

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-17

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned