Chemical Components in the PDB

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1FV : Summary

Code

1FV

One-letter code

X

Molecule name

N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide

Synonyms

MRT67307

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
OpenEye OEToolkits 1.7.6 N-[3-[[5-cyclopropyl-2-[[3-(morpholin-4-ylmethyl)phenyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

Formula

C26 H36 N6 O2

Formal charge

0

Molecular weight

464.603 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCCNc1nc(ncc1C2CC2)Nc3cc(ccc3)CN4CCOCC4)C5CCC5
SMILES CACTVS 3.370 O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C4CC4)C5CCC5
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Nc2ncc(c(n2)NCCCNC(=O)C3CCC3)C4CC4)CN5CCOCC5
Canonical SMILES CACTVS 3.370 O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C4CC4)C5CCC5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Nc2ncc(c(n2)NCCCNC(=O)C3CCC3)C4CC4)CN5CCOCC5

IUPAC InChI

InChI=1S/C26H36N6O2/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31)

IUPAC InChI key

UKBGBACORPRCGG-UHFFFAOYSA-N
1FV

wwPDB Information

Atom count

70 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned