Chemical Components in the PDB

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KMK : Summary

Code

KMK

One-letter code

X

Molecule name

methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate

Formula

C24 H30 N8 O4

Formal charge

0

Molecular weight

494.546 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4nc(N)nc(N)c4n3
SMILES OpenEye OEToolkits 2.0.7 COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4c(n3)c(nc(n4)N)N
Canonical SMILES CACTVS 3.385 COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4nc(N)nc(N)c4n3
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4c(n3)c(nc(n4)N)N

IUPAC InChI

InChI=1S/C24H30N8O4/c1-36-23(35)16-7-10-31(11-8-16)22(34)15-3-5-18(6-4-15)32(9-2-12-33)14-17-13-27-21-19(28-17)20(25)29-24(26)30-21/h3-6,13,16,33H,2,7-12,14H2,1H3,(H4,25,26,27,29,30)

IUPAC InChI key

NKRKEQBTIYLTPA-UHFFFAOYSA-N
KMK

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-07

Last modified at

2020-07-10

Status

Released

Obsoleted

Not Assigned