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BD3 : Summary
Code
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BD3
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One-letter code
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X
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Molecule name
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Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-oxadiazol-2-yl}-L-phenylalaninamide
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Systematic names
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Formula
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C23 H28 N8 O3
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Formal charge
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0
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Molecular weight
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464.52 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NCC=[N@H])C(NC(=O)c1cc(nn1C)C(C)(C)C)Cc3cc(c2nnc(o2)C=[N@H])ccc3 |
SMILES
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CACTVS |
3.341 |
Cn1nc(cc1C(=O)N[CH](Cc2cccc(c2)c3oc(C=N)nn3)C(=O)NCC=N)C(C)(C)C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]N=CCNC(=O)C(Cc1cccc(c1)c2nnc(o2)C=N[H])NC(=O)c3cc(nn3C)C(C)(C)C |
Canonical SMILES
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CACTVS |
3.341 |
Cn1nc(cc1C(=O)N[C@@H](Cc2cccc(c2)c3oc(C=N)nn3)C(=O)NCC=N)C(C)(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]/N=C/CNC(=O)[C@H](Cc1cccc(c1)c2nnc(o2)\C=N/[H])NC(=O)c3cc(nn3C)C(C)(C)C |
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IUPAC InChI | InChI=1S/C23H28N8O3/c1-23(2,3)18-12-17(31(4)30-18)21(33)27-16(20(32)26-9-8-24)11-14-6-5-7-15(10-14)22-29-28-19(13-25)34-22/h5-8,10,12-13,16,24-25H,9,11H2,1-4H3,(H,26,32)(H,27,33)/b24-8+,25-13-/t16-/m0/s1 |
IUPAC InChI key | TVWDSIGUOHNHHP-TTWIPJPDSA-N |
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wwPDB Information |
Atom count
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62 (34 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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2009-06-19
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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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