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LOC : Summary
Code
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LOC
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One-letter code
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X
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Molecule name
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N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide
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Systematic names
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Formula
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C22 H25 N O6
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Formal charge
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0
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Molecular weight
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399.437 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NC3C1=CC(=O)C(OC)=CC=C1c2c(cc(OC)c(OC)c2OC)CC3)C |
SMILES
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CACTVS |
3.341 |
COC1=CC=C2C(=CC1=O)[CH](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC |
Canonical SMILES
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CACTVS |
3.341 |
COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)N[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC |
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IUPAC InChI | InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 |
IUPAC InChI key | IAKHMKGGTNLKSZ-INIZCTEOSA-N |
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wwPDB Information |
Atom count
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54 (29 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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2008-08-12
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Last modified at
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2021-03-01
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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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