Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9YO : Summary

Code

9YO

One-letter code

X

Molecule name

1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole
OpenEye OEToolkits 2.0.6 1-(2-chlorophenyl)sulfonyl-5-methyl-3-[(4~{R})-2-methyl-4,5-dihydro-1~{H}-imidazol-4-yl]indole

Formula

C19 H18 Cl N3 O2 S

Formal charge

0

Molecular weight

387.883 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(S(=O)(n3c1ccc(C)cc1c(C2CNC(C)=N2)c3)=O)ccccc4Cl
SMILES CACTVS 3.385 Cc1ccc2n(cc([CH]3CNC(=N3)C)c2c1)[S](=O)(=O)c4ccccc4Cl
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)C4CNC(=N4)C
Canonical SMILES CACTVS 3.385 Cc1ccc2n(cc([C@@H]3CNC(=N3)C)c2c1)[S](=O)(=O)c4ccccc4Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)[C@@H]4CNC(=N4)C

IUPAC InChI

InChI=1S/C19H18ClN3O2S/c1-12-7-8-18-14(9-12)15(17-10-21-13(2)22-17)11-23(18)26(24,25)19-6-4-3-5-16(19)20/h3-9,11,17H,10H2,1-2H3,(H,21,22)/t17-/m0/s1

IUPAC InChI key

QKLXECCUITXSOU-KRWDZBQOSA-N
9YO

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-31

Last modified at

2018-12-28

Status

Released

Obsoleted

Not Assigned