Chemical Components in the PDB

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J18 : Summary

Code

J18

One-letter code

X

Molecule name

[(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-{[2-(trifluoromethyl)phenyl]sulfonyl}-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 [(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-{[2-(trifluoromethyl)phenyl]sulfonyl}-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
OpenEye OEToolkits 2.0.6 [(8~{R},9~{S},10~{S})-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

Formula

C30 H33 F3 N2 O3 S

Formal charge

0

Molecular weight

558.655 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5(c1c(c(C)ccc1)C)ccc(C2C(CO)N3CCCCN(CC23)S(c4c(C(F)(F)F)cccc4)(=O)=O)cc5
SMILES CACTVS 3.385 Cc1cccc(c1C)c2ccc(cc2)[CH]3[CH](CO)N4CCCCN(C[CH]34)[S](=O)(=O)c5ccccc5C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C)c2ccc(cc2)C3C4CN(CCCCN4C3CO)S(=O)(=O)c5ccccc5C(F)(F)F
Canonical SMILES CACTVS 3.385 Cc1cccc(c1C)c2ccc(cc2)[C@@H]3[C@@H](CO)N4CCCCN(C[C@@H]34)[S](=O)(=O)c5ccccc5C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)c5ccccc5C(F)(F)F

IUPAC InChI

InChI=1S/C30H33F3N2O3S/c1-20-8-7-9-24(21(20)2)22-12-14-23(15-13-22)29-26-18-34(16-5-6-17-35(26)27(29)19-36)39(37,38)28-11-4-3-10-25(28)30(31,32)33/h3-4,7-15,26-27,29,36H,5-6,16-19H2,1-2H3/t26-,27+,29-/m0/s1

IUPAC InChI key

OOPXWKPIZJCPGQ-GKRYNVPLSA-N
J18

wwPDB Information

Atom count

72 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-04

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned