Chemical Components in the PDB

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7I6 : Summary

Code

7I6

One-letter code

X

Molecule name

1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea
OpenEye OEToolkits 1.7.6 1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]urea

Formula

C24 H32 N4 O2 S2

Formal charge

0

Molecular weight

472.666 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N2C(c1c(SC)cccc1)CCC2)C(NC(=O)NCc3ccc(N)cc3)CCSC
SMILES CACTVS 3.370 CSCC[CH](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCC[CH]2c3ccccc3SC
SMILES OpenEye OEToolkits 1.7.6 CSCCC(C(=O)N1CCCC1c2ccccc2SC)NC(=O)NCc3ccc(cc3)N
Canonical SMILES CACTVS 3.370 CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCC[C@@H]2c3ccccc3SC
Canonical SMILES OpenEye OEToolkits 1.7.6 CSCC[C@@H](C(=O)N1CCC[C@@H]1c2ccccc2SC)NC(=O)NCc3ccc(cc3)N

IUPAC InChI

InChI=1S/C24H32N4O2S2/c1-31-15-13-20(27-24(30)26-16-17-9-11-18(25)12-10-17)23(29)28-14-5-7-21(28)19-6-3-4-8-22(19)32-2/h3-4,6,8-12,20-21H,5,7,13-16,25H2,1-2H3,(H2,26,27,30)/t20-,21+/m0/s1

IUPAC InChI key

SXQHCTVKKRKZEF-LEWJYISDSA-N
7I6

wwPDB Information

Atom count

64 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-15

Last modified at

2014-02-14

Status

Released

Obsoleted

Not Assigned