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- ChemComp-169: 1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3-GUANIDINO-PR... -

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Basic information

EntryDatabase: PDB chemical components / ID: 169
NameName: 1-(4-tert-butylcarbamoyl-piperazine-1-carbonyl)-3-(3-guanidino-propyl)-4-oxo-azetidine-2-carboxylic acid

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Chemical information

Composition
Formula: C18H33N7O5 / Number of atoms: 63 / Formula weight: 427.499 / Formal charge: 0
Others

1rxp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 169 / Model coordinates PDB-ID: 1RXP
History
Create componentJan 5, 2004
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C(NC(C)(C)C)N1CCN(C(=O)NC(C(=O)O)C(C=O)CCCNC(=[N@H])N)CC1
CACTVS 3.341CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[CH]([CH](CCCNC(N)=N)C=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)NC(=O)N1CCN(CC1)C(=O)NC(C(CCCNC(=N)N)C=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[C@@H]([C@@H](CCCNC(N)=N)C=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[C@@H]([C@@H](CCCNC(=N)N)C=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13-/m0/s1

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InChIKey

InChI 1.03BVNQCAHTTOIOEK-STQMWFEESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-N~2~-{[4-(tert-butylcarbamoyl)piperazin-1-yl]carbonyl}-N~6~-carbamimidoyl-3-formyl-L-lysine
OpenEye OEToolkits 1.5.0(2S,3R)-2-[[4-(tert-butylcarbamoyl)piperazin-1-yl]carbonylamino]-6-carbamimidamido-3-methanoyl-hexanoic acid

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PDB entries

Showing all 1 items

PDB-1rxp:
STRUCTURE OF TRYPSIN (ORTHORHOMBIC) WITH 1-(4-TERT-BUTYLCARBAMOYL- PIPERAZINE-1-CARBONYL)-3-(3-GUANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID

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