Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

86V : Summary

Code

86V

One-letter code

X

Molecule name

(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol
OpenEye OEToolkits 2.0.6 (2~{S})-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3~{S})-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2~{H}-chromen-7-ol

Formula

C29 H31 N O4

Formal charge

0

Molecular weight

457.561 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(C)CCN1CCOc2ccc(cc2)C4Oc3c(ccc(c3)O)C(C)=C4c5ccc(O)cc5
SMILES CACTVS 3.385 C[CH]1CCN(CCOc2ccc(cc2)[CH]3Oc4cc(O)ccc4C(=C3c5ccc(O)cc5)C)C1
SMILES OpenEye OEToolkits 2.0.6 CC1CCN(C1)CCOc2ccc(cc2)C3C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O
Canonical SMILES CACTVS 3.385 C[C@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4cc(O)ccc4C(=C3c5ccc(O)cc5)C)C1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1CCN(C1)CCOc2ccc(cc2)[C@H]3C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O

IUPAC InChI

InChI=1S/C29H31NO4/c1-19-13-14-30(18-19)15-16-33-25-10-5-22(6-11-25)29-28(21-3-7-23(31)8-4-21)20(2)26-12-9-24(32)17-27(26)34-29/h3-12,17,19,29,31-32H,13-16,18H2,1-2H3/t19-,29-/m0/s1

IUPAC InChI key

KDVXAPCZVZMPMU-SLQAJWMNSA-N
86V

wwPDB Information

Atom count

65 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-09

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned