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N1B : Summary
Code 
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N1B
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One-letter code
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X
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Molecule name
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(S)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate
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Systematic names
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Not Assigned
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Formula
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C16 H14 B9 N O4
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Formal charge
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0
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Molecular weight
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381.586 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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CACTVS |
3.385 |
COC(=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 |
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SMILES
|
OpenEye OEToolkits |
1.7.6 |
B123B45B167B289B31B823B966B744B622C45C321C(=O)n1c(c(c2c1ccc(c2)OC)CC(=O)OC)C |
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Canonical SMILES
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CACTVS |
3.385 |
COC(=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 |
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Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
B123B45B167B289B31B823B966B744B622[C@@]45C321C(=O)n1c(c(c2c1ccc(c2)OC)CC(=O)OC)C |
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IUPAC InChI | InChI=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 |
IUPAC InChI key | FOWIJUKMQDHTEE-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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44 (30 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2015-04-08
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Last modified at
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2015-06-05
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Status
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Released
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Obsoleted
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Not Assigned
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Protein Data Bank 
