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9Z6 : Summary
Code
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9Z6
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One-letter code
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X
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Molecule name
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(5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name)
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Systematic names
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Formula
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C15 H28 N3 O11 P S2
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Formal charge
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0
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Molecular weight
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521.5 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(=O)(C(O)C(C)(COP(O)(=O)O)C)NCCC(NC(C(=O)O)CSSCC(N)C(O)=O)=O |
SMILES
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CACTVS |
3.385 |
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)N[CH](CSSC[CH](N)C(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NC(CSSCC(C(=O)O)N)C(=O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)O)O |
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IUPAC InChI | InChI=1S/C15H28N3O11PS2/c1-15(2,7-29-30(26,27)28)11(20)12(21)17-4-3-10(19)18-9(14(24)25)6-32-31-5-8(16)13(22)23/h8-9,11,20H,3-7,16H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)(H,24,25)(H2,26,27,28)/t8-,9-,11-/m0/s1 |
IUPAC InChI key | CPEJIRBCDSQQLS-QXEWZRGKSA-N |
Has sub-components |
2JD
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wwPDB Information |
Atom count
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60 (32 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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2018-08-31
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Last modified at
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2019-03-15
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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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