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- ChemComp-DGQ: (S)-2-(3-((S)-1-carboxy-5-(1,2-dicarba-closo-dodecarboranylamido)... -

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Basic information

EntryDatabase: PDB chemical components / ID: DGQ
NameName: (S)-2-(3-((S)-1-carboxy-5-(1,2-dicarba-closo-dodecarboranylamido) pentyl)ureido)pentanedioic acid
Synonyms: DCCBL

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Chemical information

Composition
Formula: C15H31B10N3O8 / Number of atoms: 67 / Formula weight: 489.532 / Formal charge: 0
Others

4ome

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DGQ / Model coordinates PDB-ID: 4OME
History
Create componentApr 8, 2014
Modify nameApr 15, 2014
Initial releaseFeb 18, 2015
Modify synonymsMar 1, 2021
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

CACTVS 3.385OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]58%14[BH]%11%15%16[BH]%12%17%18[BH]9%13%19[BH]16%10[BH]2%17%19[CH]3%15%18[BH]47%14%16)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6[BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787[BH]911[CH]232[BH]4%105C7612C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]58%14[BH]%11%15%16[BH]%12%17%18[BH]9%13%19[BH]16%10[BH]2%17%19[CH]3%15%18[BH]47%14%16)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6[BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787[BH]911[CH]232[BH]4%105C7612C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H31B10N3O8/c29-9(30)5-4-8(11(33)34)28-13(36)27-7(10(31)32)3-1-2-6-26-12(35)15-14-16(15)18(14)19(14)17(14,15)21(15)20(15,16)22(16,18)24(18,19)23(17,19,21)25(20,21,22)24/h7-8,14,16-25H,1-6H2,(H,26,35)(H,29,30)(H,31,32)(H,33,34)(H2,27,28,36)/t7-,8-/m0/s1

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InChIKey

InChI 1.03NYWNLUFFIRQESZ-YUMQZZPRSA-N

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PDB entries

Showing all 1 items

PDB-4ome:
X-ray structure of human glutamate carboxypeptidase II in complex with DCCBL, a urea based inhibitor with distal carborane moiety

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