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- ChemComp-SFM: (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYD... -

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Basic information

EntryDatabase: PDB chemical components / ID: SFM
NameName: (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-dihydroxy-3-(3-hydroxyben-zyl)-18-((E)-3-hydroxy-1-methylpropenyl)-6-isopropyl-11-methyl-9-(3-oxo-butyl)-19-oxa-1,4,7,25-tetraaza-bicyclo[19.3.1] ...Name: (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-dihydroxy-3-(3-hydroxyben-zyl)-18-((E)-3-hydroxy-1-methylpropenyl)-6-isopropyl-11-methyl-9-(3-oxo-butyl)-19-oxa-1,4,7,25-tetraaza-bicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetraone
Synonyms: ANALOGUE OF MACROLIDE FROM DEGRADED SANGLIFEHRIN A

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Chemical information

Composition
Formula: C39H56N4O10 / Number of atoms: 109 / Formula weight: 740.883 / Formal charge: 0
Others

1nmk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SFM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1NMK
History
Create componentMar 14, 2003
Modify synonymsMar 24, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 12.01O=C1OC(C(=C/CO)/C)CC=CC=CC(O)C(C)C(O)C(C(=O)NC(C(=O)NC(C(=O)N2NC1CCC2)Cc3cccc(O)c3)C(C)C)CCC(=O)C
CACTVS 3.370CC(C)[CH]1NC(=O)[CH](CCC(C)=O)[CH](O)[CH](C)[CH](O)C=CC=CC[CH](OC(=O)[CH]2CCC[N](N2)C(=O)[CH](Cc3cccc(O)c3)NC1=O)C(C)=CCO
OpenEye OEToolkits 1.7.0CC1C(C=CC=CCC(OC(=O)C2CCCN(N2)C(=O)C(NC(=O)C(NC(=O)C(C1O)CCC(=O)C)C(C)C)Cc3cccc(c3)O)C(=CCO)C)O

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@@H]1NC(=O)[C@H](CCC(C)=O)[C@H](O)[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)[C@@H]2CCC[N@](N2)C(=O)[C@H](Cc3cccc(O)c3)NC1=O)\C(C)=C\CO
OpenEye OEToolkits 1.7.0C[C@H]1[C@H](/C=C/C=C/C[C@H](OC(=O)[C@@H]2CCCN(N2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([C@@H]1O)CCC(=O)C)C(C)C)Cc3cccc(c3)O)/C(=C/CO)/C)O

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InChI

InChI 1.03InChI=1S/C39H56N4O10/c1-23(2)34-37(50)40-31(22-27-11-9-12-28(46)21-27)38(51)43-19-10-13-30(42-43)39(52)53-33(24(3)18-20-44)15-8-6-7-14-32(47)26(5)35(48)29(36(49)41-34)17-16-25(4)45/h6-9,11-12,14,18,21,23,26,29-35,42,44,46-48H,10,13,15-17,19-20,22H2,1-5H3,(H,40,50)(H,41,49)/b8-6+,14-7+,24-18+/t26-,29+,30-,31-,32-,33-,34-,35+/m0/s1

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InChIKey

InChI 1.03WZVMDDRRINUPRQ-APBCKSDASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-10,12-dihydroxy-3-(3-hydroxybenzyl)-18-[(2E)-4-hydroxybut-2-en-2-yl]-11-methyl-9-(3-oxobutyl)-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
OpenEye OEToolkits 1.7.0(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-10,12-dihydroxy-18-[(E)-4-hydroxybut-2-en-2-yl]-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone

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PDB entries

Showing all 1 items

PDB-1nmk:
The Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data

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