Chemical Components in the PDB

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VYH : Summary

Code

VYH

One-letter code

X

Molecule name

8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one

Formula

C30 H36 Cl N7 O2

Formal charge

0

Molecular weight

562.106 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cccc(n1)c2ccc(c(Cl)c2)C3=Cc4cnc(NCCCN5CCOCC5)nc4N(CCCCN)C3=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCCN)NCCCN5CCOCC5
Canonical SMILES CACTVS 3.385 Cc1cccc(n1)c2ccc(c(Cl)c2)C3=Cc4cnc(NCCCN5CCOCC5)nc4N(CCCCN)C3=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCCN)NCCCN5CCOCC5

IUPAC InChI

InChI=1S/C30H36ClN7O2/c1-21-6-4-7-27(35-21)22-8-9-24(26(31)19-22)25-18-23-20-34-30(33-11-5-12-37-14-16-40-17-15-37)36-28(23)38(29(25)39)13-3-2-10-32/h4,6-9,18-20H,2-3,5,10-17,32H2,1H3,(H,33,34,36)

IUPAC InChI key

LPNYPGSVVFRVQQ-UHFFFAOYSA-N
VYH

wwPDB Information

Atom count

76 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-09-20

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned