Chemical Components in the PDB

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QUD : Summary

Code

QUD

One-letter code

X

Molecule name

2-AMINO-3-{(1R)-1-CYCLOHEXYL-2-[(CYCLOHEXYLCARBONYL)AMINO]ETHYL}-6-PHENOXYQUINAZOLIN-3-IUM

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-3-{(1R)-1-cyclohexyl-2-[(cyclohexylcarbonyl)amino]ethyl}-6-phenoxyquinazolin-3-ium
OpenEye OEToolkits 1.6.1 N-[(2R)-2-(2-amino-6-phenoxy-quinazolin-3-ium-3-yl)-2-cyclohexyl-ethyl]cyclohexanecarboxamide

Formula

C29 H37 N4 O2

Formal charge

1

Molecular weight

473.63 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCC([n+]2cc3cc(Oc1ccccc1)ccc3nc2N)C4CCCCC4)C5CCCCC5
SMILES CACTVS 3.352 Nc1nc2ccc(Oc3ccccc3)cc2c[n+]1[CH](CNC(=O)C4CCCCC4)C5CCCCC5
SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)Oc2ccc3c(c2)c[n+](c(n3)N)C(CNC(=O)C4CCCCC4)C5CCCCC5
Canonical SMILES CACTVS 3.352 Nc1nc2ccc(Oc3ccccc3)cc2c[n+]1[C@@H](CNC(=O)C4CCCCC4)C5CCCCC5
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)Oc2ccc3c(c2)c[n+](c(n3)N)[C@@H](CNC(=O)C4CCCCC4)C5CCCCC5

IUPAC InChI

InChI=1S/C29H36N4O2/c30-29-32-26-17-16-25(35-24-14-8-3-9-15-24)18-23(26)20-33(29)27(21-10-4-1-5-11-21)19-31-28(34)22-12-6-2-7-13-22/h3,8-9,14-18,20-22,27,30H,1-2,4-7,10-13,19H2,(H,31,34)/p+1/t27-/m0/s1

IUPAC InChI key

JJSGXQVHJOYNEC-MHZLTWQESA-O
QUD

wwPDB Information

Atom count

72 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned