Chemical Components in the PDB

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0GU : Summary

Code

0GU

One-letter code

X

Molecule name

(3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
OpenEye OEToolkits 1.7.6 (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-bis(oxidanylidene)-5-[[4',4',7-tris(fluoranyl)spiro[1,2-dihydroindole-3,1'-cyclohexane]-5-yl]methyl]thian-4-ol

Formula

C30 H39 F3 N2 O3 S

Formal charge

0

Molecular weight

564.702 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc5cc3c(NCC34CCC(F)(F)CC4)c(F)c5
SMILES CACTVS 3.370 CC(C)(C)c1cccc(CN[CH]2C[S](=O)(=O)C[CH](Cc3cc(F)c4NCC5(CCC(F)(F)CC5)c4c3)[CH]2O)c1
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cccc(c1)CNC2CS(=O)(=O)CC(C2O)Cc3cc4c(c(c3)F)NCC45CCC(CC5)(F)F
Canonical SMILES CACTVS 3.370 CC(C)(C)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3cc(F)c4NCC5(CCC(F)(F)CC5)c4c3)[C@@H]2O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3cc4c(c(c3)F)NCC45CCC(CC5)(F)F

IUPAC InChI

InChI=1S/C30H39F3N2O3S/c1-28(2,3)22-6-4-5-19(12-22)15-34-25-17-39(37,38)16-21(27(25)36)11-20-13-23-26(24(31)14-20)35-18-29(23)7-9-30(32,33)10-8-29/h4-6,12-14,21,25,27,34-36H,7-11,15-18H2,1-3H3/t21-,25+,27+/m1/s1

IUPAC InChI key

YSVPVGYQIWTLEZ-UDZXTKBFSA-N
0GU

wwPDB Information

Atom count

78 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-13

Last modified at

2012-11-16

Status

Released

Obsoleted

Not Assigned