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ERM : Summary
Code
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ERM
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One-letter code
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X
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Molecule name
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Ergotamine
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Systematic names
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Formula
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C33 H35 N5 O5
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Formal charge
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0
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Molecular weight
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581.661 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C6N7C(C(=O)N1CCCC1C7(O)OC6(NC(=O)C5C=C4c2cccc3c2c(cn3)CC4N(C)C5)C)Cc8ccccc8 |
SMILES
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CACTVS |
3.370 |
CN1C[CH](C=C2[CH]1Cc3c[nH]c4cccc2c34)C(=O)N[C]5(C)O[C]6(O)[CH]7CCCN7C(=O)[CH](Cc8ccccc8)N6C5=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)Cc4ccccc4)NC(=O)C5CN(C6Cc7c[nH]c8c7c(ccc8)C6=C5)C |
Canonical SMILES
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CACTVS |
3.370 |
CN1C[C@@H](C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@H]5CN([C@@H]6Cc7c[nH]c8c7c(ccc8)C6=C5)C |
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IUPAC InChI | InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 |
IUPAC InChI key | XCGSFFUVFURLIX-VFGNJEKYSA-N |
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wwPDB Information |
Atom count
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78 (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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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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2013-01-23
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Last modified at
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2013-03-08
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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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