Chemical Components in the PDB

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XPW : Summary

Code

XPW

One-letter code

X

Molecule name

1-({(5S,7S)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl}methyl)-1H-benzimidazole-6-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 1-({(5S,7S)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl}methyl)-1H-benzimidazole-6-carbonitrile
OpenEye OEToolkits 2.0.7 3-[[(5~{S},7~{S})-7-methyl-2-oxidanylidene-3-[5-(2-oxidanylpropan-2-yl)pyrazin-2-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

Formula

C25 H28 N6 O3

Formal charge

0

Molecular weight

460.528 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(O)c1ncc(nc1)N1CC2(CCCC(C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O
SMILES CACTVS 3.385 CC(C)(O)c1cnc(cn1)N2C[C]3(CCC[C](C)(Cn4cnc5ccc(cc45)C#N)C3)OC2=O
SMILES OpenEye OEToolkits 2.0.7 CC1(CCCC2(C1)CN(C(=O)O2)c3cnc(cn3)C(C)(C)O)Cn4cnc5c4cc(cc5)C#N
Canonical SMILES CACTVS 3.385 CC(C)(O)c1cnc(cn1)N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(cc45)C#N)C3)OC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@]1(CCC[C@]2(C1)CN(C(=O)O2)c3cnc(cn3)C(C)(C)O)Cn4cnc5c4cc(cc5)C#N

IUPAC InChI

InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3/t24-,25-/m0/s1

IUPAC InChI key

URCMKDJBULWNAI-DQEYMECFSA-N
XPW

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-05

Last modified at

2023-07-07

Status

Released

Obsoleted

Not Assigned