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M1X : Summary
Code
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M1X
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One-letter code
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X
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Molecule name
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{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
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Systematic names
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Formula
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C32 H37 Cl F N7 O2
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Formal charge
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0
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Molecular weight
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606.133 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n2c(N1CCN(C(C(C)F)=O)C(C1)CC#N)c4CCN(Cc4nc2OCC3N(C)CCC3)c5cccc6c5c(ccc6)Cl |
SMILES
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CACTVS |
3.385 |
C[CH](F)C(=O)N1CCN(C[CH]1CC#N)c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl)c56 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5c(ccc6)Cl)F |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](F)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl)c56 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H](C(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN(CC3)c5cccc6c5c(ccc6)Cl)F |
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IUPAC InChI | InChI=1S/C32H37ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,21,23-24H,5,8,11-12,14-20H2,1-2H3/t21-,23-,24-/m0/s1 |
IUPAC InChI key | BQFJNAAUAQEWHZ-XWGVYQGASA-N |
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wwPDB Information |
Atom count
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80 (43 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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2019-11-01
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Last modified at
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2020-04-17
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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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