Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

15M : Summary

Code

15M

One-letter code

X

Molecule name

(5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROXY-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-5-ENAMIDE

Synonyms

BIMATOPROST

Systematic names

ProgramVersionName
ACDLabs 10.04 (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}-N-ethylhept-5-enamide
OpenEye OEToolkits 1.5.0 (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenyl-pent-1-enyl]cyclopentyl]-N-ethyl-hept-5-enamide

Formula

C25 H37 N O4

Formal charge

0

Molecular weight

415.566 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCC)CCC/C=C\CC2C(/C=C/C(O)CCc1ccccc1)C(O)CC2O
SMILES CACTVS 3.341 CCNC(=O)CCCC=CC[CH]1[CH](O)C[CH](O)[CH]1C=C[CH](O)CCc2ccccc2
SMILES OpenEye OEToolkits 1.5.0 CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCc2ccccc2)O)O)O
Canonical SMILES CACTVS 3.341 CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCNC(=O)CCC\C=C/C[C@H]1[C@H](C[C@H]([C@@H]1\C=C\[C@H](CCc2ccccc2)O)O)O

IUPAC InChI

InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1

IUPAC InChI key

AQOKCDNYWBIDND-FTOWTWDKSA-N
15M

wwPDB Information

Atom count

67 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned