Chemical Components in the PDB

pdbe.org/chem
spacer

98D : Summary

Code

98D

One-letter code

X

Molecule name

1-{6-[(1S)-1-hydroxyethyl]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-[(1S)-1-hydroxyethyl]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-[(1~{S})-1-oxidanylethyl]pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-3-one

Formula

C26 H30 N8 O2

Formal charge

0

Molecular weight

486.569 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3cc2c(N(c1nc(C(O)C)ccc1)N(C2=O)C\C=C)nc3Nc5ccc(N4CCN(C)CC4)cc5
SMILES CACTVS 3.385 C[CH](O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23
SMILES OpenEye OEToolkits 2.0.6 CC(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2CC=C)O
Canonical SMILES CACTVS 3.385 C[C@H](O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2CC=C)O

IUPAC InChI

InChI=1S/C26H30N8O2/c1-4-12-33-25(36)21-17-27-26(30-24(21)34(33)23-7-5-6-22(29-23)18(2)35)28-19-8-10-20(11-9-19)32-15-13-31(3)14-16-32/h4-11,17-18,35H,1,12-16H2,2-3H3,(H,27,28,30)/t18-/m0/s1

IUPAC InChI key

FMCQFFXZPOWFBR-SFHVURJKSA-N
98D

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-09

Last modified at

2018-03-29

Status

Released

Obsoleted

Not Assigned