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ZLM : Summary
Code
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ZLM
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One-letter code
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X
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Molecule name
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(1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide
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Systematic names
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Formula
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C33 H47 N5 O4
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Formal charge
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0
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Molecular weight
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577.757 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1c2ccc(cc2C=CN1CC)c1cnc([NH]1)C(CCCCCC(O)(O)CC)NC(=O)C1CC21CCN(CC)CC2 |
SMILES
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CACTVS |
3.385 |
CCN1CCC2(CC1)C[CH]2C(=O)N[CH](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4ccc5C(=O)N(CC)C=Cc5c4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCC(CCCCCC(c1[nH]c(cn1)c2ccc3c(c2)C=CN(C3=O)CC)NC(=O)C4CC45CCN(CC5)CC)(O)O |
Canonical SMILES
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CACTVS |
3.385 |
CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4ccc5C(=O)N(CC)C=Cc5c4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCC(CCCCC[C@@H](c1[nH]c(cn1)c2ccc3c(c2)C=CN(C3=O)CC)NC(=O)[C@H]4CC45CCN(CC5)CC)(O)O |
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IUPAC InChI | InChI=1S/C33H47N5O4/c1-4-33(41,42)14-9-7-8-10-27(36-30(39)26-21-32(26)15-18-37(5-2)19-16-32)29-34-22-28(35-29)24-11-12-25-23(20-24)13-17-38(6-3)31(25)40/h11-13,17,20,22,26-27,41-42H,4-10,14-16,18-19,21H2,1-3H3,(H,34,35)(H,36,39)/t26-,27+/m1/s1 |
IUPAC InChI key | UGJJVROKAWKMLZ-SXOMAYOGSA-N |
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wwPDB Information |
Atom count
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89 (42 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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2021-05-05
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Last modified at
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2021-07-09
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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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