Chemical Components in the PDB

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A1H14 : Summary

Code

A1H14

One-letter code

X

Molecule name

Ibrutinib (unbound form)

Synonyms

1-[(3S)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(3~{S})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

Formula

C25 H24 N6 O2

Formal charge

0

Molecular weight

440.497 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C=C
SMILES OpenEye OEToolkits 2.0.7 C=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@H]5CCCN(C5)C(=O)C=C
Canonical SMILES OpenEye OEToolkits 2.0.7 C=CC(=O)N1CCC[C@@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N

IUPAC InChI

InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m0/s1

IUPAC InChI key

XYFPWWZEPKGCCK-SFHVURJKSA-N
A1H14

wwPDB Information

Atom count

57 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-11

Last modified at

2024-04-26

Status

Released

Obsoleted

Not Assigned