Chemical Components in the PDB

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49C : Summary

Code

49C

One-letter code

X

Molecule name

(1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one
OpenEye OEToolkits 1.7.6 (3R)-5'-(2-chlorophenyl)sulfanyl-4'-oxidanyl-spiro[1,2-dihydroindene-3,2'-3H-pyran]-6'-one

Formula

C19 H15 Cl O3 S

Formal charge

0

Molecular weight

358.839 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4ccccc4SC1=C(O)CC3(OC1=O)c2ccccc2CC3
SMILES CACTVS 3.385 OC1=C(Sc2ccccc2Cl)C(=O)O[C]3(CCc4ccccc34)C1
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CCC23CC(=C(C(=O)O3)Sc4ccccc4Cl)O
Canonical SMILES CACTVS 3.385 OC1=C(Sc2ccccc2Cl)C(=O)O[C@]3(CCc4ccccc34)C1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CC[C@@]23CC(=C(C(=O)O3)Sc4ccccc4Cl)O

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
49C

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-28

Last modified at

2014-11-07

Status

Released

Obsoleted

Not Assigned