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- ChemComp-D38: N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: D38
NameName: N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine

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Chemical information

Composition
Formula: C22H31N5O5 / Number of atoms: 63 / Formula weight: 445.512 / Formal charge: 0
Others

3fxp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D38 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FXP
History
Create componentFeb 2, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 11.02O=C(O)C(NC(=O)C(C(C)C)Cc1nnn(c1)Cc2ccc(C(=O)O)cc2)CCCCN
CACTVS 3.352CC(C)[CH](Cc1cn(Cc2ccc(cc2)C(O)=O)nn1)C(=O)N[CH](CCCCN)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)C(Cc1cn(nn1)Cc2ccc(cc2)C(=O)O)C(=O)NC(CCCCN)C(=O)O

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SMILES CANONICAL

CACTVS 3.352CC(C)[C@H](Cc1cn(Cc2ccc(cc2)C(O)=O)nn1)C(=O)N[C@@H](CCCCN)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)[C@H](Cc1cn(nn1)Cc2ccc(cc2)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H31N5O5/c1-14(2)18(20(28)24-19(22(31)32)5-3-4-10-23)11-17-13-27(26-25-17)12-15-6-8-16(9-7-15)21(29)30/h6-9,13-14,18-19H,3-5,10-12,23H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t18-,19-/m0/s1

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InChIKey

InChI 1.03ZFYKXBBWZOQIRM-OALUTQOASA-N

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SYSTEMATIC NAME

ACDLabs 11.02N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine
OpenEye OEToolkits 1.6.14-[[4-[(2S)-2-[[(2S)-6-azanyl-1-hydroxy-1-oxo-hexan-2-yl]carbamoyl]-3-methyl-butyl]-1,2,3-triazol-1-yl]methyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-3fxp:
Thermolysin inhibition

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