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BioLiP

PDB CCD ID: Q47
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Br N2 O4
InChI: InChI=1S/C18H17BrN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1
InChIKey: UHZMUUVMCUUKRQ-GJZGRUSLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)Br)O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(c(c3)Br)O)O
CACTVS 3.385Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(Br)c3)NC2=O)cc1
CACTVS 3.385Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(Br)c3)NC2=O)cc1
Name:3-bromo dicyclotyrosine
ChEMBL: CHEMBL4565125
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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