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BioLiP

PDB CCD ID: 3LW
Number of entries in BioLiP: 1
Chemical formula: C15 H21 Br N S
InChI: InChI=1S/C15H20BrNS/c16-14-2-1-13(18-14)9-17-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12,17H,3-9H2/p+1/t10-,11+,12-,15-
InChIKey: IEDXEJPASCHMKZ-WUQLGEGHSA-O
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1sc(cc1)C[NH2+]C34CC2CC(CC(C2)C3)C4
OpenEye OEToolkits 1.7.6c1cc(sc1C[NH2+]C23CC4CC(C2)CC(C4)C3)Br
CACTVS 3.385Brc1sc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1
Name:(3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium
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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