DWJ

(5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile

Created:	2017-11-10
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where DWJ is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	4
Bond Count	58
Aromatic Bond Count	17

2D diagram of DWJ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile
Systematic Name (OpenEye OEToolkits)	(5~{a}~{S},6~{S},8~{S},9~{a}~{S})-6-methyl-7-oxidanylidene-9~{a}-phenyl-2-(phenylcarbonyl)-4,5,5~{a},6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile
Formula	C₂₆ H₂₃ N₃ O₂
Molecular Weight	409.48
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(C(=O)C(C3C(C1)(c2ccccc2)c5c(CC3)cn(C(c4ccccc4)=O)n5)C)C#N
SMILES	CACTVS	3.385	C[CH]1[CH]2CCc3cn(nc3[C]2(C[CH](C#N)C1=O)c4ccccc4)C(=O)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.6	CC1C2CCc3cn(nc3C2(CC(C1=O)C#N)c4ccccc4)C(=O)c5ccccc5
Canonical SMILES	CACTVS	3.385	C[C@H]1[C@@H]2CCc3cn(nc3[C@]2(C[C@@H](C#N)C1=O)c4ccccc4)C(=O)c5ccccc5
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@H]1[C@@H]2CCc3cn(nc3[C@]2(C[C@H](C1=O)C#N)c4ccccc4)C(=O)c5ccccc5
InChI	InChI	1.03	InChI=1S/C26H23N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,16-17,20,22H,12-14H2,1H3/t17-,20-,22-,26+/m0/s1
InChIKey	InChI	1.03	NFNOOTFITPQOPV-OVTRCYTESA-N

Related Resource References

Resource Name	Reference
PubChem	137349209

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.