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- ChemComp-15M: (5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROXY-5-PHENYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 15M
NameName: (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

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Chemical information

Composition
Formula: C25H37NO4 / Number of atoms: 67 / Formula weight: 415.566 / Formal charge: 0
Others

2f38

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 15M / Model coordinates PDB-ID: 2F38
History
Create componentDec 7, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc2ccccc2
OpenEye OEToolkits 1.5.0CCNC(=O)CCC\C=C/C[C@H]1[C@H](C[C@H]([C@@H]1\C=C\[C@H](CCc2ccccc2)O)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03AQOKCDNYWBIDND-FTOWTWDKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2f38:
Crystal structure of prostaglandin F synathase containing bimatoprost

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