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BioLiP

PDB CCD ID: 1MN
Number of entries in BioLiP: 1
Chemical formula: C24 H21 Br2 N O2
InChI: InChI=1S/C24H21Br2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m0/s1
InChIKey: YYVYIVSNIAMIER-ZRBLBEILSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN1[C@@H]([C@@H](O[C@@H](Cc2ccccc2)C1=O)c3ccc(Br)cc3)c4ccc(Br)cc4
OpenEye OEToolkits 1.7.6CN1C(C(OC(C1=O)Cc2ccccc2)c3ccc(cc3)Br)c4ccc(cc4)Br
OpenEye OEToolkits 1.7.6CN1[C@@H]([C@@H](O[C@H](C1=O)Cc2ccccc2)c3ccc(cc3)Br)c4ccc(cc4)Br
ACDLabs 12.01Brc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Br)cc2)C)Cc4ccccc4
CACTVS 3.370CN1[CH]([CH](O[CH](Cc2ccccc2)C1=O)c3ccc(Br)cc3)c4ccc(Br)cc4
Name:(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
ChEMBL: CHEMBL2347399
ZINC: ZINC000095602236
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)(download the PDF file).
  • 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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