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- ChemComp-DCH: 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER -

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Basic information

EntryDatabase: PDB chemical components / ID: DCH
NameName: 3-(7-diaminomethyl-naphthalen-2-yl)-propionic acid ethyl ester

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Chemical information

Composition
Formula: C26H31N3O3 / Number of atoms: 63 / Formula weight: 433.543 / Formal charge: 0
Others

1uvu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DCH / Model coordinates PDB-ID: 1UVU
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C(OCC)C(c2ccc(OC1CCNC1)cc2)Cc4cc3cc(ccc3cc4)C(N)N
CACTVS 3.341CCOC(=O)[CH](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(OC4CCNC4)cc3
OpenEye OEToolkits 1.5.0CCOC(=O)C(Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(cc3)OC4CCNC4

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)[C@@H](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(OC4CCNC4)cc3
OpenEye OEToolkits 1.5.0CCOC(=O)[C@@H](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(cc3)O[C@H]4CCNC4

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InChI

InChI 1.03InChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3

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InChIKey

InChI 1.03LOYXUXZQQVEADT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-(pyrrolidin-3-yloxy)phenyl]propanoate
OpenEye OEToolkits 1.5.0ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate

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PDB entries

Showing all 1 items

PDB-1uvu:
BOVINE THROMBIN--BM12.1700 COMPLEX

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