Chemical Components in the PDB

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2SR : Summary

Code

2SR

One-letter code

X

Molecule name

(2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol
OpenEye OEToolkits 1.7.6 (2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(oxan-4-yl)-2H-chromen-4-ol

Formula

C23 H26 O5

Formal charge

0

Molecular weight

382.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O3c2c(c1ccc(OC)c(OC)c1)cc(cc2C(O)=CC3C4CCOCC4)C
SMILES CACTVS 3.385 COc1ccc(cc1OC)c2cc(C)cc3C(=C[CH](Oc23)C4CCOCC4)O
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c2c(c1)C(=CC(O2)C3CCOCC3)O)c4ccc(c(c4)OC)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1OC)c2cc(C)cc3C(=C[C@H](Oc23)C4CCOCC4)O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c2c(c1)C(=C[C@H](O2)C3CCOCC3)O)c4ccc(c(c4)OC)OC

IUPAC InChI

InChI=1S/C23H26O5/c1-14-10-17(16-4-5-20(25-2)22(12-16)26-3)23-18(11-14)19(24)13-21(28-23)15-6-8-27-9-7-15/h4-5,10-13,15,21,24H,6-9H2,1-3H3/t21-/m0/s1

IUPAC InChI key

RVKGQUJUMMUCKA-NRFANRHFSA-N
2SR

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-24

Last modified at

2015-01-16

Status

Released

Obsoleted

Not Assigned