Chemical Components in the PDB

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PFW : Summary

Code

PFW

One-letter code

X

Molecule name

7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline

Systematic names

ProgramVersionName
ACDLabs 12.01 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline
OpenEye OEToolkits 1.7.0 7-methoxy-4-[(1S,3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline

Formula

C31 H30 N4 O2

Formal charge

0

Molecular weight

490.596 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cnc6c(c1N3CCCC(c2ccccc2)C3)cc(OCCc4nc5c(cc4)cccc5)c(OC)c6
SMILES CACTVS 3.370 COc1cc2ncnc(N3CCC[CH](C3)c4ccccc4)c2cc1OCCc5ccc6ccccc6n5
SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(cc1OCCc3ccc4ccccc4n3)c(ncn2)N5CCCC(C5)c6ccccc6
Canonical SMILES CACTVS 3.370 COc1cc2ncnc(N3CCC[C@H](C3)c4ccccc4)c2cc1OCCc5ccc6ccccc6n5
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(cc1OCCc3ccc4ccccc4n3)c(ncn2)[N@]5CCC[C@H](C5)c6ccccc6

IUPAC InChI

InChI=1S/C31H30N4O2/c1-36-29-19-28-26(18-30(29)37-17-15-25-14-13-23-10-5-6-12-27(23)34-25)31(33-21-32-28)35-16-7-11-24(20-35)22-8-3-2-4-9-22/h2-6,8-10,12-14,18-19,21,24H,7,11,15-17,20H2,1H3/t24-/m1/s1

IUPAC InChI key

MUQUFIBWWXZLNL-XMMPIXPASA-N
PFW

wwPDB Information

Atom count

67 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-15

Last modified at

2011-06-10

Status

Released

Obsoleted

Not Assigned