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V6G : Summary
Code
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V6G
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One-letter code
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X
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Molecule name
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3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one
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Systematic names
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Formula
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C48 H48 F2 N10 O5
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Formal charge
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0
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Molecular weight
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882.956 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c23cc(C1CCOC(C)(C)C1)ccc2n(c(c3)C(N9CCc8c(c(N4C(N(C=C4)c5c(c6c(cc5)n(C)nc6)F)=O)n(c7cc(C)c(c(c7)C)F)n8)C9C)=O)C%11(C=%10NC(=O)ON=%10)CC%11C |
SMILES
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CACTVS |
3.385 |
C[CH]1C[C]1(n2c(cc3cc(ccc23)[CH]4CCOC(C)(C)C4)C(=O)N5CCc6nn(c7cc(C)c(F)c(C)c7)c(N8C=CN(C8=O)c9ccc%10n(C)ncc%10c9F)c6[CH]5C)C%11=NOC(=O)N%11 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(cc(c1F)C)n2c(c3c(n2)CCN(C3C)C(=O)c4cc5cc(ccc5n4C6(CC6C)C7=NOC(=O)N7)C8CCOC(C8)(C)C)N9C=CN(C9=O)c1ccc2c(c1F)cnn2C |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H]1C[C@@]1(n2c(cc3cc(ccc23)[C@H]4CCOC(C)(C)C4)C(=O)N5CCc6nn(c7cc(C)c(F)c(C)c7)c(N8C=CN(C8=O)c9ccc%10n(C)ncc%10c9F)c6[C@@H]5C)C%11=NOC(=O)N%11 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(cc(c1F)C)n2c(c3c(n2)CCN([C@H]3C)C(=O)c4cc5cc(ccc5n4[C@]6(C[C@@H]6C)C7=NOC(=O)N7)[C@H]8CCOC(C8)(C)C)N9C=CN(C9=O)c1ccc2c(c1F)cnn2C |
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IUPAC InChI | InChI=1S/C48H48F2N10O5/c1-25-18-32(19-26(2)40(25)49)60-42(58-16-15-57(46(58)63)37-11-10-36-33(41(37)50)24-51-55(36)7)39-28(4)56(14-12-34(39)53-60)43(61)38-21-31-20-29(30-13-17-64-47(5,6)23-30)8-9-35(31)59(38)48(22-27(48)3)44-52-45(62)65-54-44/h8-11,15-16,18-21,24,27-28,30H,12-14,17,22-23H2,1-7H3,(H,52,54,62)/t27-,28-,30-,48-/m0/s1 |
IUPAC InChI key | USUWIEBBBWHKNI-KHIFEHGGSA-N |
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wwPDB Information |
Atom count
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113 (65 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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2020-07-08
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Last modified at
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2020-11-13
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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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