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- ChemComp-D7P: D-PHENYLALANYL-N~5~-[(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL]-D-ORN... -

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Basic information

EntryDatabase: PDB chemical components / ID: D7P
NameName: D-phenylalanyl-N~5~-[(2,2-dihydroxyhydrazino)(imino)methyl]-D-ornithinamide
Synonyms: D-PHENYLALANINE-D-NITROARGININE AMIDE

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Chemical information

Composition
Formula: C15H25N7O4 / Number of atoms: 51 / Formula weight: 367.404 / Formal charge: 0
Others

1rs7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D7P / Model coordinates PDB-ID: 1RS7
History
Create componentDec 18, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(N)C(NC(=O)C(N)Cc1ccccc1)CCCNC(=[N@H])NN(O)O
CACTVS 3.341N[CH](Cc1ccccc1)C(=O)N[CH](CCCNC(=N)NN(O)O)C(N)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)NC(CCCNC(=N)NN(O)O)C(=O)N)N

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SMILES CANONICAL

CACTVS 3.341N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)NN(O)O)C(N)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](C(=O)N[C@H](CCCNC(=N)NN(O)O)C(=O)N)N

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InChI

InChI 1.03InChI=1S/C15H25N7O4/c16-11(9-10-5-2-1-3-6-10)14(24)20-12(13(17)23)7-4-8-19-15(18)21-22(25)26/h1-3,5-6,11-12,25-26H,4,7-9,16H2,(H2,17,23)(H,20,24)(H3,18,19,21)/t11-,12-/m1/s1

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InChIKey

InChI 1.03XHGCEQHFMHULSW-VXGBXAGGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04D-phenylalanyl-N~5~-[(E)-(2,2-dihydroxyhydrazino)(imino)methyl]-D-ornithinamide
OpenEye OEToolkits 1.5.0(2R)-2-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-5-[[N-(dihydroxyamino)carbamimidoyl]amino]pentanamide

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PDB entries

Showing all 2 items

PDB-1rs7:
Rat neuronal NOS heme domain with D-phenylalanine-D-nitroarginine amide bound

PDB-1rs9:
Bovine endothelial NOS heme domain with D-phenylalanine-D-nitroarginine amide bound

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