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PFH : Summary

Code

PFH

One-letter code

X

Molecule name

6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6,7-dimethoxy-4-[(3R)-3-(naphthalen-2-yloxy)pyrrolidin-1-yl]quinazoline
OpenEye OEToolkits 1.5.0 6,7-dimethoxy-4-[(1S,3R)-3-naphthalen-2-yloxypyrrolidin-1-yl]quinazoline

Formula

C24 H23 N3 O3

Formal charge

0

Molecular weight

401.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cnc(c2cc(OC)c(OC)cc12)N5CCC(Oc4cc3ccccc3cc4)C5
SMILES CACTVS 3.341 COc1cc2ncnc(N3CC[CH](C3)Oc4ccc5ccccc5c4)c2cc1OC
SMILES OpenEye OEToolkits 1.5.0 COc1cc2c(cc1OC)ncnc2N3CCC(C3)Oc4ccc5ccccc5c4
Canonical SMILES CACTVS 3.341 COc1cc2ncnc(N3CC[C@H](C3)Oc4ccc5ccccc5c4)c2cc1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc2c(cc1OC)ncnc2[N@]3CC[C@H](C3)Oc4ccc5ccccc5c4

IUPAC InChI

InChI=1S/C24H23N3O3/c1-28-22-12-20-21(13-23(22)29-2)25-15-26-24(20)27-10-9-19(14-27)30-18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-13,15,19H,9-10,14H2,1-2H3/t19-/m1/s1

IUPAC InChI key

UPTQSRGSSJRBKJ-LJQANCHMSA-N
PFH

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned