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STD : Summary
Code
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STD
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One-letter code
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X
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Molecule name
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STREPTOLYDIGIN
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Systematic names
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Formula
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C32 H44 N2 O9
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Formal charge
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0
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Molecular weight
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600.7 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)C(C)C2C(=O)/C(C(=O)N2C1OC(C)C(O)CC1)=C(\O)/C=C/C(=C/C(C5OC4(OC(C=CC34OC3)C5C)C)C)C |
SMILES
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CACTVS |
3.341 |
CNC(=O)[CH](C)[CH]1N([CH]2CC[CH](O)[CH](C)O2)C(=O)C(=C(O)C=CC(C)=C[CH](C)[CH]3O[C]4(C)O[CH](C=C[C]45CO5)[CH]3C)C1=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1C2C=CC3(CO3)C(O2)(OC1C(C)C=C(C)C=CC(=C4C(=O)C(N(C4=O)C5CCC(C(O5)C)O)C(C)C(=O)NC)O)C |
Canonical SMILES
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CACTVS |
3.341 |
CNC(=O)[C@@H](C)[C@@H]1N([C@@H]2CC[C@H](O)[C@H](C)O2)C(=O)\C(=C(O)/C=C/C(C)=C/[C@@H](C)[C@H]3O[C@@]4(C)O[C@H](C=C[C@@]45CO5)[C@@H]3C)C1=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@H]1[C@H]2C=C[C@@]3(CO3)[C@](O2)(O[C@@H]1[C@H](C)\C=C(/C)\C=C\C(=C/4\C(=O)[C@@H](N(C4=O)[C@@H]5CC[C@@H]([C@@H](O5)C)O)[C@H](C)C(=O)NC)\O)C |
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IUPAC InChI | InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23-,24+,26+,28-,31-,32-/m1/s1 |
IUPAC InChI key | KVTPRMVXYZKLIG-NCAOFHFGSA-N |
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wwPDB Information |
Atom count
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87 (43 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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HETAD
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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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2005-08-01
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Last modified at
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2021-03-13
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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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