Chemical Components in the PDB

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KVC : Summary

Code

KVC

One-letter code

X

Molecule name

(5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile

Formula

C23 H18 F N7 O2

Formal charge

0

Molecular weight

443.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc3ccc2C(=O)N(Cc1nc5ccc(C#N)cn5c1c4nc(OC(c2c3)C)c(nc4)N)C
SMILES CACTVS 3.385 C[CH]1Oc2nc(cnc2N)c3n4cc(ccc4nc3CN(C)C(=O)c5ccc(F)cc15)C#N
SMILES OpenEye OEToolkits 1.7.6 CC1c2cc(ccc2C(=O)N(Cc3c(n4cc(ccc4n3)C#N)-c5cnc(c(n5)O1)N)C)F
Canonical SMILES CACTVS 3.385 C[C@H]1Oc2nc(cnc2N)c3n4cc(ccc4nc3CN(C)C(=O)c5ccc(F)cc15)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(n4cc(ccc4n3)C#N)-c5cnc(c(n5)O1)N)C)F

IUPAC InChI

InChI=1S/C23H18FN7O2/c1-12-16-7-14(24)4-5-15(16)23(32)30(2)11-18-20(17-9-27-21(26)22(29-17)33-12)31-10-13(8-25)3-6-19(31)28-18/h3-7,9-10,12H,11H2,1-2H3,(H2,26,27)/t12-/m1/s1

IUPAC InChI key

MOENETCLMCOREY-GFCCVEGCSA-N
KVC

wwPDB Information

Atom count

51 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-13

Last modified at

2014-05-23

Status

Released

Obsoleted

Not Assigned