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BioLiP

PDB CCD ID: M2X
Number of entries in BioLiP: 1
Chemical formula: C15 H16 Br N3 O2
InChI: InChI=1S/C15H16BrN3O2/c1-9-5-6-18-8-12(9)19-15(20)14(17)11-7-10(16)3-4-13(11)21-2/h3-8,14H,17H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKey: YBRJTZIFZNLYKE-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(Br)cc1[C@@H](N)C(=O)Nc2cnccc2C
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)C(c2cc(ccc2OC)Br)N
ACDLabs 12.01O=C(Nc1cnccc1C)C(N)c1cc(Br)ccc1OC
CACTVS 3.385COc1ccc(Br)cc1[CH](N)C(=O)Nc2cnccc2C
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)[C@@H](c2cc(ccc2OC)Br)N
Name:(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)-N-(4-methylpyridin-3-yl)acetamide
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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