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BioLiP

PDB CCD ID: JZJ
Number of entries in BioLiP: 1
Chemical formula: C18 H16 Br N3
InChI: InChI=1S/C18H16BrN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,11,16,20H,9-10H2,(H,21,22)/t16-/m0/s1
InChIKey: ZBOUSWQJXIKQSX-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Brc1ccc(cc1)c2c[nH]c(n2)[C@@H]3Cc4ccccc4CN3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CC(NC2)c3[nH]cc(n3)c4ccc(cc4)Br
ACDLabs 11.02Brc1ccc(cc1)c2nc(nc2)C4NCc3ccccc3C4
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C[C@H](NC2)c3[nH]cc(n3)c4ccc(cc4)Br
CACTVS 3.352Brc1ccc(cc1)c2c[nH]c(n2)[CH]3Cc4ccccc4CN3
Name:(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline
ChEMBL: CHEMBL1233784
ZINC: ZINC000058649758
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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