99B

5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methylbenzene-1,4-dicarboxamide

Created:	2012-06-06
Last modified:	2012-08-24

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2 entries where 99B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	74
Chiral Atom Count	3
Bond Count	78
Aromatic Bond Count	12

2D diagram of 99B

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Chemical Component Summary
Name	5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methylbenzene-1,4-dicarboxamide
Systematic Name (OpenEye OEToolkits)	2-[[(2R)-butan-2-yl]amino]-N4-[(1R,5S)-8-(5-cyclopropylcarbonylpyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-benzene-1,4-dicarboxamide
Formula	C₂₉ H₃₇ N₅ O₃
Molecular Weight	503.636
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)c1c(NC(C)CC)cc(c(c1)C)C(=O)NC5CC4N(c3ncc(C(=O)C2CC2)cc3)C(CC4)C5
SMILES	CACTVS	3.370	CC[CH](C)Nc1cc(c(C)cc1C(N)=O)C(=O)NC2C[CH]3CC[CH](C2)N3c4ccc(cn4)C(=O)C5CC5
SMILES	OpenEye OEToolkits	1.7.6	CCC(C)Nc1cc(c(cc1C(=O)N)C)C(=O)NC2CC3CCC(C2)N3c4ccc(cn4)C(=O)C5CC5
Canonical SMILES	CACTVS	3.370	CC[C@@H](C)Nc1cc(c(C)cc1C(N)=O)C(=O)NC2C[C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)C5CC5
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC[C@@H](C)Nc1cc(c(cc1C(=O)N)C)C(=O)NC2C[C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)C5CC5
InChI	InChI	1.03	InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1
InChIKey	InChI	1.03	LHGWWAFKVCIILM-HLRQEUIKSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB12981
Name	XL-888
Groups	investigational
Description	XL888 has been used in trials studying the treatment of Cancer and Melanoma.
Synonyms	XL888 XL-888 EXEL-4888
Categories	Acids, Carbocyclic Aza Compounds HSP90 Heat-Shock Proteins, antagonists & inhibitors
CAS number	1149705-71-4

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.