Chemical Components in the PDB

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JV0 : Summary

Code

JV0

One-letter code

X

Molecule name

4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-({1-(4-ethylphenyl)-2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-3-yl}methyl)thiomorpholine
OpenEye OEToolkits 1.9.2 4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine

Formula

C25 H30 N2 S2

Formal charge

0

Molecular weight

422.649 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S(c1ccc(cc1)c3cc(c(n3c2ccc(cc2)CC)C)CN4CCSCC4)C
SMILES CACTVS 3.385 CCc1ccc(cc1)n2c(C)c(CN3CCSCC3)cc2c4ccc(SC)cc4
SMILES OpenEye OEToolkits 1.9.2 CCc1ccc(cc1)n2c(c(cc2c3ccc(cc3)SC)CN4CCSCC4)C
Canonical SMILES CACTVS 3.385 CCc1ccc(cc1)n2c(C)c(CN3CCSCC3)cc2c4ccc(SC)cc4
Canonical SMILES OpenEye OEToolkits 1.9.2 CCc1ccc(cc1)n2c(c(cc2c3ccc(cc3)SC)CN4CCSCC4)C

IUPAC InChI

InChI=1S/C25H30N2S2/c1-4-20-5-9-23(10-6-20)27-19(2)22(18-26-13-15-29-16-14-26)17-25(27)21-7-11-24(28-3)12-8-21/h5-12,17H,4,13-16,18H2,1-3H3

IUPAC InChI key

NFXQXSBKNGTIEG-UHFFFAOYSA-N
JV0

wwPDB Information

Atom count

59 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-04

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned