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3NH : Summary
Code
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3NH
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One-letter code
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X
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Molecule name
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(3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE
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Systematic names
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Formula
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C36 H43 N3 O7
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Formal charge
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0
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Molecular weight
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629.743 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CC5(C(=O)C(C4c3ccccc3CC4OC(O)N)CN5)Cc6ccccc6 |
SMILES
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CACTVS |
3.341 |
N[CH](O)O[CH]1Cc2ccccc2[CH]1[CH]3CN[C](C[CH](O)[CH](Cc4ccccc4)NC(=O)O[CH]5CCOC5)(Cc6ccccc6)C3=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CC(C(CC2(C(=O)C(CN2)C3c4ccccc4CC3OC(N)O)Cc5ccccc5)O)NC(=O)OC6CCOC6 |
Canonical SMILES
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CACTVS |
3.341 |
N[C@@H](O)O[C@@H]1Cc2ccccc2[C@@H]1[C@@H]3CN[C@](C[C@H](O)[C@H](Cc4ccccc4)NC(=O)O[C@H]5CCOC5)(Cc6ccccc6)C3=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C[C@@H]([C@H](C[C@]2(C(=O)C(CN2)[C@H]3c4ccccc4C[C@H]3OC(N)O)Cc5ccccc5)O)NC(=O)OC6CCOC6 |
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IUPAC InChI | InChI=1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32+,34-,36-/m0/s1 |
IUPAC InChI key | BYWKHOXUUACYRY-RJAVELRTSA-N |
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wwPDB Information |
Atom count
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89 (46 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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2003-04-29
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Last modified at
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2011-06-04
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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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