Chemical Components in the PDB

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R3V : Summary

Code

R3V

One-letter code

X

Molecule name

(5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
OpenEye OEToolkits 2.0.7 (5~{R},6~{S})-5-[4-[2-[(3~{S})-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

Formula

C29 H33 N O2

Formal charge

0

Molecular weight

427.578 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(C)CCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5
SMILES CACTVS 3.385 C[CH]1CCN(CCOc2ccc(cc2)[CH]3[CH](CCc4cc(O)ccc34)c5ccccc5)C1
SMILES OpenEye OEToolkits 2.0.7 CC1CCN(C1)CCOc2ccc(cc2)C3c4ccc(cc4CCC3c5ccccc5)O
Canonical SMILES CACTVS 3.385 C[C@H]1CCN(CCOc2ccc(cc2)[C@H]3[C@H](CCc4cc(O)ccc34)c5ccccc5)C1
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CCN(C1)CCOc2ccc(cc2)[C@@H]3c4ccc(cc4CC[C@@H]3c5ccccc5)O

IUPAC InChI

InChI=1S/C29H33NO2/c1-21-15-16-30(20-21)17-18-32-26-11-7-23(8-12-26)29-27(22-5-3-2-4-6-22)13-9-24-19-25(31)10-14-28(24)29/h2-8,10-12,14,19,21,27,29,31H,9,13,15-18,20H2,1H3/t21-,27+,29-/m0/s1

IUPAC InChI key

JAVIIUAYGNOEAR-PEXXQYNDSA-N
R3V

wwPDB Information

Atom count

65 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-29

Last modified at

2020-01-31

Status

Released

Obsoleted

Not Assigned