N1B

(S)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate

Created:	2015-04-08
Last modified:	2015-06-10

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1 entries where N1B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	60
Aromatic Bond Count	10

2D diagram of N1B

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Chemical Component Summary
Name	(S)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate
Formula	C₁₆ H₁₄ B₉ N O₄
Molecular Weight	381.586
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	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
SMILES	OpenEye OEToolkits	1.7.6	B123B45B167B289B31B823B966B744B622C45C321C(=O)n1c(c(c2c1ccc(c2)OC)CC(=O)OC)C
Canonical SMILES	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
Canonical SMILES	OpenEye OEToolkits	1.7.6	B123B45B167B289B31B823B966B744B622[C@@]45C321C(=O)n1c(c(c2c1ccc(c2)OC)CC(=O)OC)C
InChI	InChI	1.03	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
InChIKey	InChI	1.03	FOWIJUKMQDHTEE-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.