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- ChemComp-NQG: 5-AZANYLIDYNE-N-[(2S)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]-L-NORVALY... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: NQG
NameName: 5-azanylidyne-N-[(2S)-4-ethoxy-2-hydroxy-4-oxobutanoyl]-L-norvalyl-L-arginyl-L-tryptophanamide

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Chemical information

Composition
Formula: C28H39N9O7 / Number of atoms: 83 / Formula weight: 613.665 / Formal charge: 0
Others

2nqg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NQG / Model coordinates PDB-ID: 2NQG
History
Create componentNov 9, 2006
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 10.04O=C(OCC)CC(O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc2c1ccccc1nc2)CCCNC(=[N@H])N)CCC#N
CACTVS 3.341CCOC(=O)C[CH](O)C(=O)N[CH](CCC#N)C(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(N)=O
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)N)NC(=O)C(CCC#N)NC(=O)C(CC(=O)OCC)O

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)C[C@H](O)C(=O)N[C@@H](CCC#N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCC[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N)NC(=O)[C@H](CCC#N)NC(=O)[C@H](CC(=O)OCC)O

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InChI

InChI 1.03InChI=1S/C28H39N9O7/c1-2-44-23(39)14-22(38)27(43)36-19(9-5-11-29)25(41)35-20(10-6-12-33-28(31)32)26(42)37-21(24(30)40)13-16-15-34-18-8-4-3-7-17(16)18/h3-4,7-8,15,19-22,34,38H,2,5-6,9-10,12-14H2,1H3,(H2,30,40)(H,35,41)(H,36,43)(H,37,42)(H4,31,32,33)/t19-,20-,21-,22-/m0/s1

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InChIKey

InChI 1.03QRCIRXHNWBRPBN-CMOCDZPBSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-azanylidyne-N-[(2S)-4-ethoxy-2-hydroxy-4-oxobutanoyl]-L-norvalyl-L-arginyl-L-tryptophanamide
OpenEye OEToolkits 1.5.0ethyl (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-5-carbamimidamido-1-oxo-pentan-2-yl]amino]-4-cyano-1-oxo-butan-2-yl]amino]-3-hydroxy-4-oxo-butanoate

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PDB entries

Showing all 1 items

PDB-2nqg:
Calpain 1 proteolytic core inactivated by WR18(S,S), an epoxysuccinyl-type inhibitor.

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