Chemical Components in the PDB

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ON5 : Summary

Code

ON5

One-letter code

X

Molecule name

(Z)-7-[(1R,2R,3R,5R)-5-chloranyl-3-oxidanyl-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (5Z,9beta,11alpha,12alpha,13E,15S)-9-chloro-11,15-dihydroxyprosta-5,13-dien-1-oic acid
OpenEye OEToolkits 1.7.6 (Z)-7-[(1R,2R,3R,5R)-5-chloranyl-3-oxidanyl-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid

Formula

C20 H33 Cl O4

Formal charge

0

Molecular weight

372.927 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClC1CC(O)C(/C=C/C(O)CCCCC)C1C\C=C/CCCC(=O)O
SMILES CACTVS 3.385 CCCCC[CH](O)C=C[CH]1[CH](O)C[CH](Cl)[CH]1CC=CCCCC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)Cl)O)O
Canonical SMILES CACTVS 3.385 CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H](Cl)[C@@H]1C\C=C/CCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]([C@@H]1C/C=C\CCCC(=O)O)Cl)O)O

IUPAC InChI

InChI=1S/C20H33ClO4/c1-2-3-6-9-15(22)12-13-17-16(18(21)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1

IUPAC InChI key

RDZUDQFNGNUIKH-JZFBHDEDSA-N
ON5

wwPDB Information

Atom count

58 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-26

Last modified at

2014-09-12

Status

Released

Obsoleted

Not Assigned