Chemical Components in the PDB

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H9F : Summary

Code

H9F

One-letter code

X

Molecule name

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

Formula

C24 H40 N8 O4

Formal charge

0

Molecular weight

504.626 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO
SMILES OpenEye OEToolkits 2.0.7 C1CCN(CC1)c2c3c(c(nc(n3)N(CCO)CCO)N4CCCCC4)nc(n2)N(CCO)CCO
Canonical SMILES CACTVS 3.385 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CCN(CC1)c2c3c(c(nc(n3)N(CCO)CCO)N4CCCCC4)nc(n2)N(CCO)CCO

IUPAC InChI

InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2

IUPAC InChI key

IZEKFCXSFNUWAM-UHFFFAOYSA-N
H9F

wwPDB Information

Atom count

76 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-04

Last modified at

2021-12-03

Status

Released

Obsoleted

Not Assigned