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A1ALS : Summary
Code
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A1ALS
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One-letter code
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X
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Molecule name
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N-[(1S)-1-(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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Systematic names
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Formula
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C14 H20 N4 S
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Formal charge
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0
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Molecular weight
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276.4 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CC(C)C(Nc1ncnc2[NH]ccc12)C=1CCCS=1 |
SMILES
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CACTVS |
3.385 |
CC(C)[CH](Nc1ncnc2[nH]ccc12)C3=[SH]CCC3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)C(C1=SCCC1)Nc2c3cc[nH]c3ncn2 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)[C@H](Nc1ncnc2[nH]ccc12)C3=[SH]CCC3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)[C@@H](C1=SCCC1)Nc2c3cc[nH]c3ncn2 |
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IUPAC InChI | InChI=1S/C14H20N4S/c1-9(2)12(11-4-3-7-19-11)18-14-10-5-6-15-13(10)16-8-17-14/h5-6,8-9,12,19H,3-4,7H2,1-2H3,(H2,15,16,17,18)/t12-/m0/s1 |
IUPAC InChI key | CSWDEIWTSLDYRE-LBPRGKRZSA-N |
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wwPDB Information |
Atom count
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39 (19 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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2024-04-09
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Last modified at
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2024-05-10
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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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