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9R3 : Summary

Code

9R3

One-letter code

X

Molecule name

2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(9-anti)-9-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid
OpenEye OEToolkits 2.0.6 2-[(1~{R},5~{S})-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid

Formula

C29 H27 Cl2 N3 O4 S

Formal charge

0

Molecular weight

584.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(c1cc2c(cc1)nc(s2)N3CC4C(C(C3)CCC4)OCc5c(onc5c6c(cccc6Cl)Cl)C7CC7)=O
SMILES CACTVS 3.385 OC(=O)c1ccc2nc(sc2c1)N3C[CH]4CCC[CH](C3)[CH]4OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4C5CCCC4CN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc2nc(sc2c1)N3C[C@H]4CCC[C@@H](C3)[C@@H]4OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4[C@@H]5CCC[C@H]4CN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl

IUPAC InChI

InChI=1S/C29H27Cl2N3O4S/c30-20-5-2-6-21(31)24(20)25-19(27(38-33-25)15-7-8-15)14-37-26-17-3-1-4-18(26)13-34(12-17)29-32-22-10-9-16(28(35)36)11-23(22)39-29/h2,5-6,9-11,15,17-18,26H,1,3-4,7-8,12-14H2,(H,35,36)/t17-,18+,26-

IUPAC InChI key

LRGRHLPTAIKGDV-JSCPRHNGSA-N
9R3

wwPDB Information

Atom count

66 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-26

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned