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BioLiP

PDB CCD ID: 7ML
Number of entries in BioLiP: 2
Chemical formula: C17 H20 N O2
InChI: InChI=1S/C17H19NO2/c18-16-10-9-13-7-4-8-14(12-5-2-1-3-6-12)15(13)11-17(16,19)20/h1-8,16,19-20H,9-11,18H2/p+1/t16-/m0/s1
InChIKey: AZBPYAIQTJCURJ-INIZCTEOSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cccc3c2CC(C(CC3)[NH3+])(O)O
CACTVS 3.385[NH3+][CH]1CCc2cccc(c3ccccc3)c2CC1(O)O
CACTVS 3.385[NH3+][C@H]1CCc2cccc(c3ccccc3)c2CC1(O)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cccc3c2CC([C@H](CC3)[NH3+])(O)O
Name:[(7~{S})-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
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)(download the PDF file).
  • 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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