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- ChemComp-E7D: N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}... -

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Basic information

EntryDatabase: PDB chemical components / ID: E7D
NameName: N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide

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Chemical information

Composition
Formula: C20H29N3O6 / Number of atoms: 58 / Formula weight: 407.461 / Formal charge: 0
Others

6bsm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E7D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BSM
History
Create componentDec 6, 2017
Initial releaseAug 8, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01CCCCCC(CN(CO)O)C(=O)NCNC(=O)c2cc1c(c(ccc1)OC)o2
CACTVS 3.385CCCCC[CH](CN(O)CO)C(=O)NCNC(=O)c1oc2c(OC)cccc2c1
OpenEye OEToolkits 2.0.6CCCCCC(CN(CO)O)C(=O)NCNC(=O)c1cc2cccc(c2o1)OC

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SMILES CANONICAL

CACTVS 3.385CCCCC[C@H](CN(O)CO)C(=O)NCNC(=O)c1oc2c(OC)cccc2c1
OpenEye OEToolkits 2.0.6CCCCC[C@H](CN(CO)O)C(=O)NCNC(=O)c1cc2cccc(c2o1)OC

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InChI

InChI 1.03InChI=1S/C20H29N3O6/c1-3-4-5-7-15(11-23(27)13-24)19(25)21-12-22-20(26)17-10-14-8-6-9-16(28-2)18(14)29-17/h6,8-10,15,24,27H,3-5,7,11-13H2,1-2H3,(H,21,25)(H,22,26)/t15-/m1/s1

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InChIKey

InChI 1.03SHHWEKDWPKWOKJ-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[[[(2~{R})-2-[[hydroxymethyl(oxidanyl)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6bsm:
BMP1 complexed with a reverse hydroxamate - compound 4

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