Chemical Components in the PDB

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3MR : Summary

Code

3MR

One-letter code

X

Molecule name

(4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S)-4-(2-amino-6-phenoxyquinazolin-3(4H)-yl)-N,4-dicyclohexyl-N-methylbutanamide
OpenEye OEToolkits 1.5.0 (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-methyl-butanamide

Formula

C31 H42 N4 O2

Formal charge

0

Molecular weight

502.691 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(C)C1CCCCC1)CCC(N4C(=Nc3ccc(Oc2ccccc2)cc3C4)N)C5CCCCC5
SMILES CACTVS 3.341 CN(C1CCCCC1)C(=O)CC[CH](C2CCCCC2)N3Cc4cc(Oc5ccccc5)ccc4N=C3N
SMILES OpenEye OEToolkits 1.5.0 CN(C1CCCCC1)C(=O)CCC(C2CCCCC2)N3Cc4cc(ccc4N=C3N)Oc5ccccc5
Canonical SMILES CACTVS 3.341 CN(C1CCCCC1)C(=O)CC[C@@H](C2CCCCC2)N3Cc4cc(Oc5ccccc5)ccc4N=C3N
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C1CCCCC1)C(=O)CC[C@@H](C2CCCCC2)N3Cc4cc(ccc4N=C3N)Oc5ccccc5

IUPAC InChI

InChI=1S/C31H42N4O2/c1-34(25-13-7-3-8-14-25)30(36)20-19-29(23-11-5-2-6-12-23)35-22-24-21-27(17-18-28(24)33-31(35)32)37-26-15-9-4-10-16-26/h4,9-10,15-18,21,23,25,29H,2-3,5-8,11-14,19-20,22H2,1H3,(H2,32,33)/t29-/m0/s1

IUPAC InChI key

JKQCQYBXDQPJNC-LJAQVGFWSA-N
3MR

wwPDB Information

Atom count

79 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned