Chemical Components in the PDB

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6IK : Summary

Code

6IK

One-letter code

X

Molecule name

4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3S)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[[(3~{S})-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-~{N}-[[(3~{S})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

Formula

C34 H42 N6 O2

Formal charge

0

Molecular weight

566.736 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[C]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCC6)[CH]5C7CC7)cc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNc2cc(ncn2)N3CCCC(C3)(CNC(=O)c4ccc(cc4)CN5CC6(C5C7CC7)CCC6)O
Canonical SMILES CACTVS 3.385 O[C@@]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCC6)[C@@H]5C7CC7)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNc2cc(ncn2)N3CCC[C@@](C3)(CNC(=O)c4ccc(cc4)CN5CC6([C@@H]5C7CC7)CCC6)O

IUPAC InChI

InChI=1S/C34H42N6O2/c41-32(28-10-8-26(9-11-28)20-40-22-33(14-4-15-33)31(40)27-12-13-27)36-21-34(42)16-5-17-39(23-34)30-18-29(37-24-38-30)35-19-25-6-2-1-3-7-25/h1-3,6-11,18,24,27,31,42H,4-5,12-17,19-23H2,(H,36,41)(H,35,37,38)/t31-,34-/m0/s1

IUPAC InChI key

OWDBESCKAVDZRB-VBTAUBHQSA-N
6IK

wwPDB Information

Atom count

84 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-28

Last modified at

2021-10-15

Status

Released

Obsoleted

Not Assigned