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- ChemComp-78E: 3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetra... -

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Basic information

EntryDatabase: PDB chemical components / ID: 78E
NameName: 3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C30H42N4O6 / Number of atoms: 82 / Formula weight: 554.678 / Formal charge: 0
Others

5t9w

78D

VAL

MTY

Type: peptide-like / PDB classification: HETAIN / Three letter code: 78E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T9W / Subcomponent: 78D, VAL, MTY
History
Create componentSep 12, 2016
Other modificationJan 18, 2017
Initial releaseJan 25, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01N1N3CCCC1C(OCCC=CC=CCCCCC(=O)NC(C(NC(Cc2cc(O)ccc2)C3=O)=O)C(C)C)=O
CACTVS 3.385CC(C)[CH]1NC(=O)CCCCC=CC=CCCOC(=O)[CH]2CCC[N](N2)C(=O)[CH](Cc3cccc(O)c3)NC1=O
OpenEye OEToolkits 1.7.6CC(C)C1C(=O)NC(C(=O)N2CCCC(N2)C(=O)OCCC=CC=CCCCCC(=O)N1)Cc3cccc(c3)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H]1NC(=O)CCCC\C=C\C=C\CCOC(=O)[C@@H]2CCC[N@](N2)C(=O)[C@H](Cc3cccc(O)c3)NC1=O
OpenEye OEToolkits 1.7.6CC(C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H](N2)C(=O)OCC/C=C/C=C/CCCCC(=O)N1)Cc3cccc(c3)O

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InChI

InChI 1.03InChI=1S/C30H42N4O6/c1-21(2)27-28(37)31-25(20-22-13-11-14-23(35)19-22)29(38)34-17-12-15-24(33-34)30(39)40-18-10-8-6-4-3-5-7-9-16-26(36)32-27/h3-4,6,8,11,13-14,19,21,24-25,27,33,35H,5,7,9-10,12,15-18,20H2,1-2H3,(H,31,37)(H,32,36)/b4-3+,8-6+/t24-,25-,27-/m0/s1

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InChIKey

InChI 1.03ZXIFDXMZMTULOX-WDJUPVIMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,6S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-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 1.7.6(3S,6S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-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-5t9w:
Discovery of a Potent Cyclophilin Inhibitor (Compound 5) based on Structural Simplification of Sanglifehrin A

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