Chemical Components in the PDB

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J22 : Summary

Code

J22

One-letter code

X

Molecule name

{(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-[(1-methyl-1H-imidazol-2-yl)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-[(1-methyl-1H-imidazol-2-yl)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-(1-methylimidazol-2-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

Formula

C27 H34 N4 O3 S

Formal charge

0

Molecular weight

494.649 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5(S(N1CC2N(CCCC1)C(CO)C2c4ccc(c3c(c(C)ccc3)C)cc4)(=O)=O)nccn5C
SMILES CACTVS 3.385 Cn1ccnc1[S](=O)(=O)N2CCCCN3[CH](CO)[CH]([CH]3C2)c4ccc(cc4)c5cccc(C)c5C
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C)c2ccc(cc2)C3C4CN(CCCCN4C3CO)S(=O)(=O)c5nccn5C
Canonical SMILES CACTVS 3.385 Cn1ccnc1[S](=O)(=O)N2CCCCN3[C@H](CO)[C@H]([C@@H]3C2)c4ccc(cc4)c5cccc(C)c5C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)c5nccn5C

IUPAC InChI

InChI=1S/C27H34N4O3S/c1-19-7-6-8-23(20(19)2)21-9-11-22(12-10-21)26-24-17-30(14-4-5-15-31(24)25(26)18-32)35(33,34)27-28-13-16-29(27)3/h6-13,16,24-26,32H,4-5,14-15,17-18H2,1-3H3/t24-,25+,26-/m0/s1

IUPAC InChI key

OJXBQVFJQWLDCX-NXCFDTQHSA-N
J22

wwPDB Information

Atom count

69 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-18

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned