Chemical Components in the PDB

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C6O : Summary

Code

C6O

One-letter code

X

Molecule name

6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3~{S})-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one

Formula

C34 H39 Cl F N7 O2

Formal charge

0

Molecular weight

632.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)N1CCC[CH](C1)N2C(=O)C(=C(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6cccc(F)c6Cl
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N1CCCC(C1)N2c3c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)C(=C(C2=O)c6cccc(c6Cl)F)C
Canonical SMILES CACTVS 3.385 CCC(=O)N1CCC[C@@H](C1)N2C(=O)C(=C(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6cccc(F)c6Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N1CCC[C@@H](C1)N2c3c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)C(=C(C2=O)c6cccc(c6Cl)F)C

IUPAC InChI

InChI=1S/C34H39ClFN7O2/c1-5-29(44)42-13-7-8-24(20-42)43-32-26(22(3)30(33(43)45)25-9-6-10-27(36)31(25)35)19-37-34(39-32)38-23-11-12-28(21(2)18-23)41-16-14-40(4)15-17-41/h6,9-12,18-19,24H,5,7-8,13-17,20H2,1-4H3,(H,37,38,39)/t24-/m0/s1

IUPAC InChI key

REZLHNFSSBBSFC-DEOSSOPVSA-N
C6O

wwPDB Information

Atom count

84 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-11

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned