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XDR : Summary
Code
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XDR
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One-letter code
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X
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Molecule name
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hexyl
(5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]c
yclopenta[e]-as-indacene-6-carboxylate
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Synonyms
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KT5720
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Systematic names
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Formula
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C32 H29 N3 O5
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Formal charge
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0
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Molecular weight
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535.59 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C5N=Cc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OCCCCCC)C |
SMILES
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CACTVS |
3.341 |
CCCCCCOC(=O)[C]1(O)C[CH]2O[C]1(C)n3c4ccccc4c5c6C=NC(=O)c6c7c8ccccc8n2c7c35 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCCOC(=O)C1(CC2n3c4ccccc4c5c3c6c(c7ccccc7n6C1(O2)C)c8c5C(=O)N=C8)O |
Canonical SMILES
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CACTVS |
3.341 |
CCCCCCOC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n3c4ccccc4c5c6C=NC(=O)c6c7c8ccccc8n2c7c35 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCCOC(=O)[C@]1(C[C@@H]2n3c4ccccc4c5c3c6c(c7ccccc7n6[C@]1(O2)C)c8c5C(=O)N=C8)O |
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IUPAC InChI | InChI=1S/C32H29N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,17,23,38H,3-5,10,15-16H2,1-2H3/t23-,31+,32+/m1/s1 |
IUPAC InChI key | ZDVKBGNYCWCWDZ-MWOZDUBJSA-N |
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wwPDB Information |
Atom count
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69 (40 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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2008-11-12
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Last modified at
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2020-06-17
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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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