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BioLiP

PDB CCD ID: GQC
Number of entries in BioLiP: 1
Chemical formula: C22 H29 Br N3
InChI: InChI=1S/C22H28BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-4,13-16,18,21H,5-12H2,1H3/p+1/t18-,21-
InChIKey: GPGOZHVXQXMXPF-XGAFWQRZSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(c1)[CH]2CC[CH](CC2)[NH+]3CCN(CC3)c4cncc(Br)c4
CACTVS 3.385Cc1cccc(c1)[C@@H]2CC[C@H](CC2)[NH+]3CCN(CC3)c4cncc(Br)c4
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C2CCC(CC2)[NH+]3CCN(CC3)c4cc(cnc4)Br
Name:1-(5-bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium
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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