Chemical Components in the PDB

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C01 : Summary

Code

C01

One-letter code

X

Molecule name

(2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE

Synonyms

ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-[4-(1-methylethyl)phenyl][(2-methyl-3-oxo-5,7-dipropyl-2,3-dihydro-1,2-benzisoxazol-6-yl)oxy]ethanoate
OpenEye OEToolkits 1.5.0 (2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)ethanoate

Formula

C25 H30 N O5

Formal charge

-1

Molecular weight

424.509 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]C(=O)C(Oc2c(cc1c(ON(C1=O)C)c2CCC)CCC)c3ccc(cc3)C(C)C
SMILES CACTVS 3.341 CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[CH](C([O-])=O)c3ccc(cc3)C(C)C
SMILES OpenEye OEToolkits 1.5.0 CCCc1cc2c(c(c1OC(c3ccc(cc3)C(C)C)C(=O)[O-])CCC)ON(C2=O)C
Canonical SMILES CACTVS 3.341 CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[C@H](C([O-])=O)c3ccc(cc3)C(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCc1cc2c(c(c1O[C@@H](c3ccc(cc3)C(C)C)C(=O)[O-])CCC)ON(C2=O)C

IUPAC InChI

InChI=1S/C25H31NO5/c1-6-8-18-14-20-23(31-26(5)24(20)27)19(9-7-2)21(18)30-22(25(28)29)17-12-10-16(11-13-17)15(3)4/h10-15,22H,6-9H2,1-5H3,(H,28,29)/p-1/t22-/m0/s1

IUPAC InChI key

RYNHNIDEKCRWHJ-QFIPXVFZSA-M
C01

wwPDB Information

Atom count

61 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-04-26

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned