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BioLiP

PDB CCD ID: AQ0
Number of entries in BioLiP: 1
Chemical formula: C19 H17 N3 O2
InChI: InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14+
InChIKey: MCMLNAPQDOZTMY-OKILXGFUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccc3c2OC(=CC3=O)C4CCC(CC4)N=[N+]=[N-]
CACTVS 3.385[N-]=[N+]=N[C@@H]1CC[C@@H](CC1)C2=CC(=O)c3ccc4ccccc4c3O2
ACDLabs 12.01c4c3c(c2OC(C1CCC(CC1)\N=[N+]=[N-])=CC(=O)c2cc3)ccc4
CACTVS 3.385[N-]=[N+]=N[CH]1CC[CH](CC1)C2=CC(=O)c3ccc4ccccc4c3O2
Name:2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one
ChEMBL: CHEMBL4444783
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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