Chemical Components in the PDB

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W2Q : Summary

Code

W2Q

One-letter code

X

Molecule name

(2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid

Formula

C24 H26 O4

Formal charge

0

Molecular weight

378.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC5CC5)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1C(C(=O)O)OC2CC2)c3ccc4c(c3)CCCO4)C5CC5
Canonical SMILES CACTVS 3.385 Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[C@H](OC5CC5)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1[C@@H](C(=O)O)OC2CC2)c3ccc4c(c3)CCCO4)C5CC5

IUPAC InChI

InChI=1S/C24H26O4/c1-14-4-10-19(15-5-6-15)22(21(14)23(24(25)26)28-18-8-9-18)17-7-11-20-16(13-17)3-2-12-27-20/h4,7,10-11,13,15,18,23H,2-3,5-6,8-9,12H2,1H3,(H,25,26)/t23-/m0/s1

IUPAC InChI key

IJYFYODKNOUTEK-QHCPKHFHSA-N
W2Q

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

2023-04-26

Last modified at

2023-06-02

Status

Released

Obsoleted

Not Assigned