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ABB : Summary
Code
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ABB
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One-letter code
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X
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Molecule name
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(2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
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Systematic names
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Formula
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C20 H26 N6 O4 S
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Formal charge
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0
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Molecular weight
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446.523 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(N1CC(O)CC1C(=O)NC(C(=O)c2nc3ccccc3s2)CCCNC(=[N@H])N)C |
SMILES
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CACTVS |
3.341 |
CC(=O)N1C[CH](O)C[CH]1C(=O)N[CH](CCCNC(N)=N)C(=O)c2sc3ccccc3n2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)N1CC(CC1C(=O)NC(CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O |
Canonical SMILES
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CACTVS |
3.341 |
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sc3ccccc3n2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O |
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IUPAC InChI | InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1 |
IUPAC InChI key | VXDAVYUFYPFGDX-SNPRPXQTSA-N |
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wwPDB Information |
Atom count
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57 (31 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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2002-12-17
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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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