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- ChemComp-N1B: (S)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]c... -

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Basic information

EntryDatabase: PDB chemical components / ID: N1B
NameName: (S)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate

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Chemical information

Composition
Formula: C16H14B9NO4 / Number of atoms: 44 / Formula weight: 381.586 / Formal charge: 0
Others

4z0l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N1B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Z0L
History
Create componentApr 8, 2015
Initial releaseJun 10, 2015
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 3.385COC(=O)Cc1c(C)n(C(=O)[C+]234[B-]56[B+]78[B-]9%10[C]2%11[B]9%12%13[B]7%10%14[B]58%15[B]36%16[B]%12%14%15[B]4%11%13%16)c%17ccc(OC)cc1%17
OpenEye OEToolkits 1.7.6B123B45B167B289B31B823B966B744B622C45C321C(=O)n1c(c(c2c1ccc(c2)OC)CC(=O)OC)C

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SMILES CANONICAL

CACTVS 3.385COC(=O)Cc1c(C)n(C(=O)[C+]234[B-]56[B+]78[B-]9%10[C@@]2%11[B]9%12%13[B]7%10%14[B]58%15[B]36%16[B]%12%14%15[B]4%11%13%16)c%17ccc(OC)cc1%17
OpenEye OEToolkits 1.7.6B123B45B167B289B31B823B966B744B622[C@@]45C321C(=O)n1c(c(c2c1ccc(c2)OC)CC(=O)OC)C

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InChI

InChI 1.03InChI=1S/C16H14B9NO4/c1-8-10(7-13(27)30-3)11-6-9(29-2)4-5-12(11)26(8)14(28)16-15-17-19-18(16)22(16)20(15,16)21(15,17)23(17,19)24(18,19,22)25(20,21,22)23/h4-6H,7H2,1-3H3

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InChIKey

InChI 1.03FOWIJUKMQDHTEE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-4z0l:
The murine cyclooxygenase-2 complexed with a nido-dicarbaborate-containing indomethacin derivative

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