Chemical Components in the PDB

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C03 : Summary

Code

C03

One-letter code

X

Molecule name

(2R)-2-(4-CHLORO-3-{[3-(6-METHOXY-1,2-BENZISOXAZOL-3-YL)-2-METHYL-6-(TRIFLUOROMETHOXY)-1H-INDOL-1-YL]METHYL}PHENOXY)PROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-(4-chloro-3-{[3-(6-methoxy-1,2-benzisoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl]methyl}phenoxy)propanoic acid
OpenEye OEToolkits 1.5.0 (2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid

Formula

C28 H22 Cl F3 N2 O6

Formal charge

0

Molecular weight

574.932 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(Oc1cc(c(Cl)cc1)Cn5c2cc(OC(F)(F)F)ccc2c(c4noc3cc(OC)ccc34)c5C)C
SMILES CACTVS 3.341 COc1ccc2c(onc2c3c(C)n(Cc4cc(O[CH](C)C(O)=O)ccc4Cl)c5cc(OC(F)(F)F)ccc35)c1
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c2ccc(cc2n1Cc3cc(ccc3Cl)OC(C)C(=O)O)OC(F)(F)F)c4c5ccc(cc5on4)OC
Canonical SMILES CACTVS 3.341 COc1ccc2c(onc2c3c(C)n(Cc4cc(O[C@H](C)C(O)=O)ccc4Cl)c5cc(OC(F)(F)F)ccc35)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c2ccc(cc2n1Cc3cc(ccc3Cl)O[C@H](C)C(=O)O)OC(F)(F)F)c4c5ccc(cc5on4)OC

IUPAC InChI

InChI=1S/C28H22ClF3N2O6/c1-14-25(26-21-8-4-17(37-3)12-24(21)40-33-26)20-7-5-19(39-28(30,31)32)11-23(20)34(14)13-16-10-18(6-9-22(16)29)38-15(2)27(35)36/h4-12,15H,13H2,1-3H3,(H,35,36)/t15-/m1/s1

IUPAC InChI key

SCDKVHCGNOYKFK-OAHLLOKOSA-N
C03

wwPDB Information

Atom count

62 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned