Chemical Components in the PDB

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K1H : Summary

Code

K1H

One-letter code

X

Molecule name

methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate

Formula

C21 H26 N6 O2

Formal charge

0

Molecular weight

394.47 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3ncnc4ccc(cc34)C#N
SMILES OpenEye OEToolkits 2.0.7 COC(=O)N1CCN(CC1)C2CCC(CC2)Nc3c4cc(ccc4ncn3)C#N
Canonical SMILES CACTVS 3.385 COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3ncnc4ccc(cc34)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)N1CCN(CC1)C2CCC(CC2)Nc3c4cc(ccc4ncn3)C#N

IUPAC InChI

InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17-

IUPAC InChI key

YCFRZMCRPHNZOC-QAQDUYKDSA-N
K1H

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-15

Last modified at

2019-10-25

Status

Released

Obsoleted

Not Assigned