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2G7 : Summary
Code
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2G7
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One-letter code
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X
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Molecule name
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P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isobutylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid
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Systematic names
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Formula
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C19 H32 N3 O5 P
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Formal charge
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0
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Molecular weight
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413.448 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NCC(C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C |
SMILES
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CACTVS |
3.385 |
CC(C)CNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)CC(C(=O)NCC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)CNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)C[C@@H](C(=O)NCC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
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IUPAC InChI | InChI=1S/C19H32N3O5P/c1-14(2)10-17(18(23)20-11-15(3)4)22-28(25,26)13-21-19(24)27-12-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3,(H,20,23)(H,21,24)(H2,22,25,26)/t17-/m0/s1 |
IUPAC InChI key | CPLUMPZGNQOEMH-KRWDZBQOSA-N |
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wwPDB Information |
Atom count
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60 (28 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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2013-10-11
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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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