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- ChemComp-J21: N-{[(1S)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: J21
NameName: N-{[(1S)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid

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Chemical information

Composition
Formula: C23H31BrN4O10 / Number of atoms: 69 / Formula weight: 603.417 / Formal charge: 0
Others

4ngr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J21 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NGR
History
Create componentDec 11, 2013
Initial releaseJun 18, 2014
External linksUniChem / ChemSpider / BindingDB / 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(c1c(OCCNC(=O)C)cc(Br)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O
CACTVS 3.385CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)NCCOc1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)Br

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SMILES CANONICAL

CACTVS 3.385CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)NCCOc1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)Br

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InChI

InChI 1.03InChI=1S/C23H31BrN4O10/c1-13(29)25-10-11-38-18-12-14(24)5-6-15(18)20(32)26-9-3-2-4-16(21(33)34)27-23(37)28-17(22(35)36)7-8-19(30)31/h5-6,12,16-17H,2-4,7-11H2,1H3,(H,25,29)(H,26,32)(H,30,31)(H,33,34)(H,35,36)(H2,27,28,37)/t16-,17-/m0/s1

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InChIKey

InChI 1.03GEZLVAJRFLXCLD-IRXDYDNUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(1S)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid
OpenEye OEToolkits 1.7.6(2S)-2-[[(2S)-6-[[2-(2-acetamidoethoxy)-4-bromanyl-phenyl]carbonylamino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-4ngr:
Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based inhibitor

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