Chemical Components in the PDB

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4QD : Summary

Code

4QD

One-letter code

X

Molecule name

8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
OpenEye OEToolkits 1.9.2 8-[[3-[(2S)-1-azanylpropan-2-yl]oxyphenyl]methyl]-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one

Formula

C29 H38 F N5 O2

Formal charge

0

Molecular weight

507.643 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C23(CCN(Cc1cc(ccc1)OC(C)CN)CC2)N(C(N=C3NC4CCCCC4)=O)c5cccc(c5)F
SMILES CACTVS 3.385 C[CH](CN)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1
SMILES OpenEye OEToolkits 1.9.2 CC(CN)Oc1cccc(c1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)NC5CCCCC5
Canonical SMILES CACTVS 3.385 C[C@@H](CN)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](CN)Oc1cccc(c1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)NC5CCCCC5

IUPAC InChI

InChI=1S/C29H38FN5O2/c1-21(19-31)37-26-12-5-7-22(17-26)20-34-15-13-29(14-16-34)27(32-24-9-3-2-4-10-24)33-28(36)35(29)25-11-6-8-23(30)18-25/h5-8,11-12,17-18,21,24H,2-4,9-10,13-16,19-20,31H2,1H3,(H,32,33,36)/t21-/m0/s1

IUPAC InChI key

GJCCGBZILLQLCV-NRFANRHFSA-N
4QD

wwPDB Information

Atom count

75 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-08

Last modified at

2015-07-31

Status

Released

Obsoleted

Not Assigned