Chemical Components in the PDB

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KK6 : Summary

Code

KK6

One-letter code

X

Molecule name

5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4H-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4~{H}-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile

Formula

C31 H29 F N6 O3

Formal charge

0

Molecular weight

552.599 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6)C#N)c2cc1OC
SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(c(c6)C#N)F
Canonical SMILES CACTVS 3.385 COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6)C#N)c2cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(c(c6)C#N)F

IUPAC InChI

InChI=1S/C31H29FN6O3/c1-40-28-14-24-26(15-29(28)41-2)34-19-35-30(24)36-11-9-20(10-12-36)17-37-18-21-5-3-4-6-27(21)38(31(37)39)23-7-8-25(32)22(13-23)16-33/h3-8,13-15,19-20H,9-12,17-18H2,1-2H3

IUPAC InChI key

STWRRCLLHUNQOS-UHFFFAOYSA-N
KK6

wwPDB Information

Atom count

70 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-24

Last modified at

2021-05-07

Status

Released

Obsoleted

Not Assigned