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- ChemComp-A1L: [2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarbamoyl)carba... -

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Basic information

EntryDatabase: PDB chemical components / ID: A1L
NameName: [2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-diazonio-azanide

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Chemical information

Composition
Formula: C24H31N9O3 / Number of atoms: 67 / Formula weight: 493.561 / Formal charge: 0
Others

3wd2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A1L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WD2
History
Create componentJun 25, 2013
Initial releaseSep 18, 2013
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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 12.01N#[N+][N-]CC(=O)NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC
CACTVS 3.385CNC(=O)NC(=N)NCCC[CH](NC(=O)C[N-][N+]#N)C(=O)N(Cc1ccccc1)Cc2ccccc2
OpenEye OEToolkits 1.7.6CNC(=O)NC(=N)NCCCC(C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)C[N-][N+]#N

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SMILES CANONICAL

CACTVS 3.385CNC(=O)NC(=N)NCCC[C@H](NC(=O)C[N-][N+]#N)C(=O)N(Cc1ccccc1)Cc2ccccc2
OpenEye OEToolkits 1.7.6[H]/N=C(\NCCC[C@@H](C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)C[N-][N+]#N)/NC(=O)NC

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InChI

InChI 1.03InChI=1S/C24H31N9O3/c1-27-24(36)31-23(25)28-14-8-13-20(30-21(34)15-29-32-26)22(35)33(16-18-9-4-2-5-10-18)17-19-11-6-3-7-12-19/h2-7,9-12,20H,8,13-17H2,1H3,(H,30,34)(H4,25,27,28,31,36)/t20-/m0/s1

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InChIKey

InChI 1.03WCLXSHAWFUUDKF-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-(azidoacetyl)-N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithinamide
OpenEye OEToolkits 1.7.6[2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-diazonio-azanide

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PDB entries

Showing all 3 items

PDB-3wd2:
Serratia marcescens Chitinase B complexed with azide inhibitor

PDB-3wd3:
Serratia marcescens Chitinase B complexed with azide inhibitor

PDB-3wd4:
Serratia marcescens Chitinase B complexed with azide inhibitor and quinoline compound

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