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DP7 : Summary
Code
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DP7
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One-letter code
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X
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Molecule name
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AC-(D)PHE-PRO-BOROARG-OH
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Systematic names
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Formula
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C21 H33 B N6 O5
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Formal charge
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0
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Molecular weight
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460.335 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NC(B(O)O)CCCNC(=[N@H])N)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2 |
SMILES
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CACTVS |
3.341 |
CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)B(O)O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]N=C(N)NCCCC(B(O)O)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C |
Canonical SMILES
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CACTVS |
3.341 |
CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)B(O)O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
[H]/N=C(/N)\NCCC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C |
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IUPAC InChI | InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1 |
IUPAC InChI key | FXFYPTZERULUBS-SQNIBIBYSA-N |
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wwPDB Information |
Atom count
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66 (33 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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1999-07-08
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Last modified at
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2024-09-27
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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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