Chemical Components in the PDB

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90P : Summary

Code

90P

One-letter code

X

Molecule name

N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine
OpenEye OEToolkits 2.0.6 ~{N}2-cyclohexyl-~{N}4-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-~{N}2-methyl-quinazoline-2,4-diamine

Formula

C24 H37 N5 O2

Formal charge

0

Molecular weight

427.583 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(nc(NC1CCN(CC)CC1)c2cc(OC)c(cc2n3)OC)N(C)C4CCCCC4
SMILES CACTVS 3.385 CCN1CCC(CC1)Nc2nc(nc3cc(OC)c(OC)cc23)N(C)C4CCCCC4
SMILES OpenEye OEToolkits 2.0.6 CCN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCCC4)OC)OC
Canonical SMILES CACTVS 3.385 CCN1CCC(CC1)Nc2nc(nc3cc(OC)c(OC)cc23)N(C)C4CCCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCCC4)OC)OC

IUPAC InChI

InChI=1S/C24H37N5O2/c1-5-29-13-11-17(12-14-29)25-23-19-15-21(30-3)22(31-4)16-20(19)26-24(27-23)28(2)18-9-7-6-8-10-18/h15-18H,5-14H2,1-4H3,(H,25,26,27)

IUPAC InChI key

ROYAWJTXZUOQDE-UHFFFAOYSA-N
90P

wwPDB Information

Atom count

68 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-24

Last modified at

2018-03-16

Status

Released

Obsoleted

Not Assigned