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- ChemComp-RA4: N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: RA4
NameName: N-(4-nitrobenzoyl)-L-leucyl-N-(4-{[amino(imino)methyl]amino}butyl)-L-prolinamide
Synonyms: 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE

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Chemical information

Composition
Formula: C23H35N7O5 / Number of atoms: 70 / Formula weight: 489.568 / Formal charge: 0
Others

1ypm

4NB

LEU

PRO

AG2

Type: peptide-like / PDB classification: HETAIN / Three letter code: RA4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1YPM / Subcomponent: 4NB, LEU, PRO, AG2
History
Create componentFeb 3, 2005
Modify subcomponent listFeb 24, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / DrugBank / PubChem / 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 12.01O=C(NCCCCNC(=[N@H])N)C2N(C(=O)C(NC(=O)c1ccc([N+]([O-])=O)cc1)CC(C)C)CCC2
CACTVS 3.385CC(C)C[CH](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(=O)N2CCC[CH]2C(=O)NCCCCNC(N)=N
OpenEye OEToolkits 1.7.5CC(C)CC(C(=O)N1CCCC1C(=O)NCCCCNC(=N)N)NC(=O)c2ccc(cc2)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(=O)N2CCC[C@H]2C(=O)NCCCCNC(N)=N
OpenEye OEToolkits 1.7.5[H]/N=C(\N)/NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)c2ccc(cc2)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/t18-,19-/m0/s1

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InChIKey

InChI 1.03FIZYZWLGMGGGBJ-OALUTQOASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-nitrobenzoyl)-L-leucyl-N-(4-carbamimidamidobutyl)-L-prolinamide
OpenEye OEToolkits 1.7.0(2S)-N-(4-carbamimidamidobutyl)-1-[(2S)-4-methyl-2-[(4-nitrophenyl)carbonylamino]pentanoyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1ypm:
X-ray crystal structure of thrombin inhibited by synthetic cyanopeptide analogue RA-1014

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