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- ChemComp-7YP: (2~{S})-~{N}-[[4-(aminomethyl)-2-(2-azanyl-2-oxidanylidene-ethoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7YP
NameName: (2~{S})-~{N}-[[4-(aminomethyl)-2-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxy-ethanami
Synonyms: N-[[4-(aminomethyl)-2-(2-amino-2-oxoethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxyacetamide

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Chemical information

Composition
Formula: C19H23N3O5 / Number of atoms: 50 / Formula weight: 373.403 / Formal charge: 0
Others

5pak

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7YP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PAK
History
Create componentDec 13, 2016
Initial releaseJun 21, 2017
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

CACTVS 3.385CO[CH](C(=O)NCc1ccc(CN)cc1OCC(N)=O)c2ccc(O)cc2
OpenEye OEToolkits 2.0.6COC(c1ccc(cc1)O)C(=O)NCc2ccc(cc2OCC(=O)N)CN

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SMILES CANONICAL

CACTVS 3.385CO[C@H](C(=O)NCc1ccc(CN)cc1OCC(N)=O)c2ccc(O)cc2
OpenEye OEToolkits 2.0.6CO[C@@H](c1ccc(cc1)O)C(=O)NCc2ccc(cc2OCC(=O)N)CN

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InChI

InChI 1.03InChI=1S/C19H23N3O5/c1-26-18(13-4-6-15(23)7-5-13)19(25)22-10-14-3-2-12(9-20)8-16(14)27-11-17(21)24/h2-8,18,23H,9-11,20H2,1H3,(H2,21,24)(H,22,25)/t18-/m0/s1

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InChIKey

InChI 1.03ZCVNZLWWFYCDGA-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-5pak:
Crystal Structure of Factor VIIa in complex with N-[[4-(aminomethyl)-2-(2-amino-2-oxoethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxyacetamide;hydrochloride

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