Chemical Components in the PDB

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4C9 : Summary

Code

4C9

One-letter code

X

Molecule name

(2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile
OpenEye OEToolkits 1.7.6 2-[(3R)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]carbonyl-4,4-dimethyl-pentanenitrile

Formula

C30 H33 N7 O2

Formal charge

0

Molecular weight

523.629 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC(C(=O)N5CCCC(n2nc(c1c(ncnc12)N)c4ccc(Oc3ccccc3)cc4)C5)CC(C)(C)C
SMILES CACTVS 3.385 CC(C)(C)C[CH](C#N)C(=O)N1CCC[CH](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)CC(C#N)C(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
Canonical SMILES CACTVS 3.385 CC(C)(C)C[C@@H](C#N)C(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)CC(C#N)C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N

IUPAC InChI

InChI=1S/C30H33N7O2/c1-30(2,3)16-21(17-31)29(38)36-15-7-8-22(18-36)37-28-25(27(32)33-19-34-28)26(35-37)20-11-13-24(14-12-20)39-23-9-5-4-6-10-23/h4-6,9-14,19,21-22H,7-8,15-16,18H2,1-3H3,(H2,32,33,34)/t21-,22-/m1/s1

IUPAC InChI key

DZSBLWYJPNCWLI-FGZHOGPDSA-N
4C9

wwPDB Information

Atom count

72 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-27

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned