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QBO : Summary
Code
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QBO
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One-letter code
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X
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Molecule name
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(4~{R})-4-[(1~{R},2~{S},5~{R},6~{R},13~{S},14~{S},17~{R},19~{R})-6,14-dimethyl-17-oxidanyl-7,8,9,10-tetrazapentacyclo[11.8.0.0^{2,6}.0^{7,11}.0^{14,19}]henicosa-8,10-dien-5-yl]pentanoic acid
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Systematic names
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Formula
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C24 H38 N4 O3
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Formal charge
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0
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Molecular weight
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430.584 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3Cc5nnnn5[C]12C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(CCC(=O)O)C1CCC2C1(n3c(nnn3)CC4C2CCC5C4(CCC(C5)O)C)C |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3Cc5nnnn5[C@]12C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(n3c(nnn3)C[C@H]4[C@H]2CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C |
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IUPAC InChI | InChI=1S/C24H38N4O3/c1-14(4-9-22(30)31)18-7-8-19-17-6-5-15-12-16(29)10-11-23(15,2)20(17)13-21-25-26-27-28(21)24(18,19)3/h14-20,29H,4-13H2,1-3H3,(H,30,31)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 |
IUPAC InChI key | MIQKAEOABWRKCI-VPUMZWJWSA-N |
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wwPDB Information |
Atom count
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69 (31 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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2022-10-24
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Last modified at
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2023-05-15
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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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