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HH1 : Summary
Code 
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HH1
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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)-3-{(2R)-4-[(1S,3S)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE
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Synonyms
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(S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE
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Systematic names
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Formula
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C37 H41 N3 O6
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Formal charge
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0
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Molecular weight
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623.738 Da
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SMILES
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| Type | Program | Version | Descriptor |
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SMILES
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ACDLabs |
10.04 |
O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CC3(C(=O)C(=CN3)C5c4ccccc4C(CC(=O)N)C5)Cc6ccccc6 |
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SMILES
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CACTVS |
3.341 |
NC(=O)C[CH]1C[CH](C2=CN[C](C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CCOC4)(Cc5ccccc5)C2=O)c6ccccc16 |
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SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CC(C(CC2(C(=O)C(=CN2)C3CC(c4c3cccc4)CC(=O)N)Cc5ccccc5)O)NC(=O)OC6CCOC6 |
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Canonical SMILES
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CACTVS |
3.341 |
NC(=O)C[C@H]1C[C@@H](C2=CN[C@](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4)(Cc5ccccc5)C2=O)c6ccccc16 |
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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]3C[C@@H](c4c3cccc4)CC(=O)N)Cc5ccccc5)O)NC(=O)O[C@H]6CCOC6 |
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IUPAC InChI | InChI=1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1 |
IUPAC InChI key | SYNSHNDQFWMLJW-YZGRCXSVSA-N |
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wwPDB Information |
Atom count
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87 (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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2005-10-19
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Last modified at
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2021-03-13
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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 
