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687 : Summary
Code
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687
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One-letter code
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X
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Molecule name
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N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3-FORMYL-O-PHOSPHONOTYROSINAMIDE
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Synonyms
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RU84687
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Systematic names
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Formula
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C31 H34 N3 O8 P
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Formal charge
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0
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Molecular weight
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607.591 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=Cc1cc(ccc1OP(=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4 |
SMILES
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CACTVS |
3.341 |
CC(=O)N[CH](Cc1ccc(O[P](O)(O)=O)c(C=O)c1)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)NC(Cc1ccc(c(c1)C=O)OP(=O)(O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4 |
Canonical SMILES
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CACTVS |
3.341 |
CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)c(C=O)c1)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)N[C@@H](Cc1ccc(c(c1)C=O)OP(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4 |
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IUPAC InChI | InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1 |
IUPAC InChI key | SAFPHFWYRLLBFO-NSOVKSMOSA-N |
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wwPDB Information |
Atom count
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77 (43 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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2003-06-20
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Last modified at
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2021-03-01
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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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