Chemical Components in the PDB

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HG8 : Summary

Code

HG8

One-letter code

X

Molecule name

(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one

Formula

C29 H38 N6 O2 S

Formal charge

0

Molecular weight

534.716 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[CH](CC)N(Cc4scc(C)c4)c3n2)C5CCN(C)CC5
SMILES OpenEye OEToolkits 2.0.6 CCC1C(=O)N(c2cnc(nc2N1Cc3cc(cs3)C)Nc4ccc(cc4OCC)C5CCN(CC5)C)C
Canonical SMILES CACTVS 3.385 CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[C@@H](CC)N(Cc4scc(C)c4)c3n2)C5CCN(C)CC5
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@@H]1C(=O)N(c2cnc(nc2N1Cc3cc(cs3)C)Nc4ccc(cc4OCC)C5CCN(CC5)C)C

IUPAC InChI

InChI=1S/C29H38N6O2S/c1-6-24-28(36)34(5)25-16-30-29(32-27(25)35(24)17-22-14-19(3)18-38-22)31-23-9-8-21(15-26(23)37-7-2)20-10-12-33(4)13-11-20/h8-9,14-16,18,20,24H,6-7,10-13,17H2,1-5H3,(H,30,31,32)/t24-/m1/s1

IUPAC InChI key

RKWOVOVDWBRGQO-XMMPIXPASA-N
HG8

wwPDB Information

Atom count

76 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-05

Last modified at

2019-03-01

Status

Released

Obsoleted

Not Assigned