Chemical Components in the PDB

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85M : Summary

Code

85M

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C28 H31 N O4

Formal charge

0

Molecular weight

445.55 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CCCN1CCOc2ccc(cc2)C4Oc3c(ccc(c3)O)C(C)C4c5ccc(O)cc5
SMILES CACTVS 3.385 C[CH]1[CH]([CH](Oc2cc(O)ccc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5
SMILES OpenEye OEToolkits 2.0.6 CC1c2ccc(cc2OC(C1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O
Canonical SMILES CACTVS 3.385 C[C@@H]1[C@H]([C@@H](Oc2cc(O)ccc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1c2ccc(cc2O[C@H]([C@@H]1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O

IUPAC InChI

InChI=1S/C28H31NO4/c1-19-25-13-10-23(31)18-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28-/m0/s1

IUPAC InChI key

DAXBQRCWNLRGAD-MDZDMXMASA-N
85M

wwPDB Information

Atom count

64 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-05

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned