Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

SQQ : Summary

Code

SQQ

One-letter code

X

Molecule name

8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one

Formula

C31 H29 Cl N6 O4

Formal charge

0

Molecular weight

585.053 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccccc1Nc2ncc3C=C(C(=O)N(C[CH]4OC[CH](N)CO4)c3n2)c5ccc(cc5Cl)c6cccc(C)n6
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)Nc6ccccc6OC
Canonical SMILES CACTVS 3.385 COc1ccccc1Nc2ncc3C=C(C(=O)N(C[C@@H]4OC[C@@H](N)CO4)c3n2)c5ccc(cc5Cl)c6cccc(C)n6
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)Nc6ccccc6OC

IUPAC InChI

InChI=1S/C31H29ClN6O4/c1-18-6-5-8-25(35-18)19-10-11-22(24(32)13-19)23-12-20-14-34-31(36-26-7-3-4-9-27(26)40-2)37-29(20)38(30(23)39)15-28-41-16-21(33)17-42-28/h3-14,21,28H,15-17,33H2,1-2H3,(H,34,36,37)/t21-,28-

IUPAC InChI key

OPWAUHSYJGDGRB-BFZJZIARSA-N
SQQ

wwPDB Information

Atom count

71 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-30

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned