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BioLiP

PDB CCD ID: DWJ
Number of entries in BioLiP: 1
Chemical formula: C26 H23 N3 O2
InChI: 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: NFNOOTFITPQOPV-OVTRCYTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1C2CCc3cn(nc3C2(CC(C1=O)C#N)c4ccccc4)C(=O)c5ccccc5
OpenEye OEToolkits 2.0.6C[C@H]1[C@@H]2CCc3cn(nc3[C@]2(C[C@H](C1=O)C#N)c4ccccc4)C(=O)c5ccccc5
CACTVS 3.385C[C@H]1[C@@H]2CCc3cn(nc3[C@]2(C[C@@H](C#N)C1=O)c4ccccc4)C(=O)c5ccccc5
CACTVS 3.385C[CH]1[CH]2CCc3cn(nc3[C]2(C[CH](C#N)C1=O)c4ccccc4)C(=O)c5ccccc5
ACDLabs 12.01C1(C(=O)C(C3C(C1)(c2ccccc2)c5c(CC3)cn(C(c4ccccc4)=O)n5)C)C#N
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
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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