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E5Y : Summary
Code
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E5Y
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One-letter code
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X
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Molecule name
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(5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione
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Systematic names
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Formula
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C25 H45 N5 O4
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Formal charge
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0
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Molecular weight
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479.656 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c2(CNCC(C1CC(CCCCCCOCC(=O)N(C(C(N1)=O)C)C)C)O)cc(CCC)nn2 |
SMILES
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CACTVS |
3.385 |
CCCc1[nH]nc(CNC[CH](O)[CH]2C[CH](C)CCCCCCOCC(=O)N(C)[CH](C)C(=O)N2)c1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCc1cc(n[nH]1)CNCC(C2CC(CCCCCCOCC(=O)N(C(C(=O)N2)C)C)C)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCc1[nH]nc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N2)c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCc1cc(n[nH]1)CNC[C@H]([C@@H]2C[C@@H](CCCCCCOCC(=O)N([C@H](C(=O)N2)C)C)C)O |
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IUPAC InChI | InChI=1S/C25H45N5O4/c1-5-10-20-14-21(29-28-20)15-26-16-23(31)22-13-18(2)11-8-6-7-9-12-34-17-24(32)30(4)19(3)25(33)27-22/h14,18-19,22-23,26,31H,5-13,15-17H2,1-4H3,(H,27,33)(H,28,29)/t18-,19+,22+,23-/m1/s1 |
IUPAC InChI key | NLWPKRWRLRUIHJ-CQIJRDABSA-N |
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wwPDB Information |
Atom count
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79 (34 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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2017-12-04
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Last modified at
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2020-05-29
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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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