Chemical Components in the PDB

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RWR : Summary

Code

RWR

One-letter code

X

Molecule name

(2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 (2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Formula

C25 H30 O4

Formal charge

0

Molecular weight

394.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1ccc(c(c1C(C(=O)O)OC(C)(C)C)c2ccc3c(c2)CCCO3)C4CC4
Canonical SMILES CACTVS 3.385 Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O
Canonical SMILES OpenEye OEToolkits 3.1.0.0 Cc1ccc(c(c1[C@@H](C(=O)O)OC(C)(C)C)c2ccc3c(c2)CCCO3)C4CC4

IUPAC InChI

InChI=1S/C25H30O4/c1-15-7-11-19(16-8-9-16)22(21(15)23(24(26)27)29-25(2,3)4)18-10-12-20-17(14-18)6-5-13-28-20/h7,10-12,14,16,23H,5-6,8-9,13H2,1-4H3,(H,26,27)/t23-/m0/s1

IUPAC InChI key

UDFCYQOJPMKLMT-QHCPKHFHSA-N
RWR

wwPDB Information

Atom count

59 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-07

Last modified at

2023-06-02

Status

Released

Obsoleted

Not Assigned