Chemical Components in the PDB

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8X7 : Summary

Code

8X7

One-letter code

X

Molecule name

1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
OpenEye OEToolkits 2.0.6 6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-3-one

Formula

C27 H32 N8 O2

Formal charge

0

Molecular weight

500.595 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN5CCN(c1ccc(cc1)Nc2nc3c(cn2)C(=O)N(C\C=C)N3c4nc(C(C)(C)O)ccc4)CC5
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2
SMILES OpenEye OEToolkits 2.0.6 CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2CC=C)O
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2CC=C)O

IUPAC InChI

InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)

IUPAC InChI key

BKWJAKQVGHWELA-UHFFFAOYSA-N
8X7

wwPDB Information

Atom count

69 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-17

Last modified at

2017-08-18

Status

Released

Obsoleted

Not Assigned