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49C : Summary
Code
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49C
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One-letter code
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X
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Molecule name
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(1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one
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Systematic names
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Formula
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C19 H15 Cl O3 S
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Formal charge
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0
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Molecular weight
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358.839 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc4ccccc4SC1=C(O)CC3(OC1=O)c2ccccc2CC3 |
SMILES
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CACTVS |
3.385 |
OC1=C(Sc2ccccc2Cl)C(=O)O[C]3(CCc4ccccc34)C1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)CCC23CC(=C(C(=O)O3)Sc4ccccc4Cl)O |
Canonical SMILES
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CACTVS |
3.385 |
OC1=C(Sc2ccccc2Cl)C(=O)O[C@]3(CCc4ccccc34)C1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)CC[C@@]23CC(=C(C(=O)O3)Sc4ccccc4Cl)O |
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IUPAC InChI | InChI=1S/C19H15ClO3S/c20-14-7-3-4-8-16(14)24-17-15(21)11-19(23-18(17)22)10-9-12-5-1-2-6-13(12)19/h1-8,21H,9-11H2/t19-/m1/s1 |
IUPAC InChI key | RBPDUTMGGGWCRQ-LJQANCHMSA-N |
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wwPDB Information |
Atom count
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39 (24 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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2014-10-28
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Last modified at
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2014-11-07
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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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