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99B : Summary
Code
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99B
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One-letter code
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X
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Molecule name
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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
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Systematic names
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Formula
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C29 H37 N5 O3
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Formal charge
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0
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Molecular weight
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503.636 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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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
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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
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OpenEye OEToolkits |
1.7.6 |
CCC(C)Nc1cc(c(cc1C(=O)N)C)C(=O)NC2CC3CCC(C2)N3c4ccc(cn4)C(=O)C5CC5 |
Canonical SMILES
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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
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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 |
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IUPAC InChI | 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 |
IUPAC InChI key | LHGWWAFKVCIILM-HLRQEUIKSA-N |
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wwPDB Information |
Atom count
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74 (37 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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2012-06-06
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Last modified at
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2012-08-24
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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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