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BioLiP

PDB CCD ID: L5E
Number of entries in BioLiP: 1
Chemical formula: C11 H14 Br2 N O2
InChI: InChI=1S/C11H13Br2NO2/c12-8-2-3-9(13)7-5-11(15,16)10(14)4-1-6(7)8/h2-3,10,15-16H,1,4-5,14H2/p+1/t10-/m0/s1
InChIKey: JKSZJUHJLDPZJQ-JTQLQIEISA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c2c(c1Br)CCC(C(C2)(O)O)[NH3+])Br
CACTVS 3.385[NH3+][CH]1CCc2c(Br)ccc(Br)c2CC1(O)O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1Br)CC[C@@H](C(C2)(O)O)[NH3+])Br
CACTVS 3.385[NH3+][C@H]1CCc2c(Br)ccc(Br)c2CC1(O)O
Name:[(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-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).
  • 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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