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BioLiP Library

PDB CCD ID: A1AKH
Number of entries in BioLiP: 1
Chemical formula: C17 H18 Br N3 O3
InChI: InChI=1S/C17H18BrN3O3/c1-21(2)13-7-8-14(19-10-13)17(24)20-15(9-16(22)23)11-3-5-12(18)6-4-11/h3-8,10,15H,9H2,1-2H3,(H,20,24)(H,22,23)/t15-/m1/s1
InChIKey: AIPFYHWZLYBABR-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)c1ccc(nc1)C(=O)N[C@@H](CC(O)=O)c2ccc(Br)cc2
OpenEye OEToolkits 2.0.7CN(C)c1ccc(nc1)C(=O)NC(CC(=O)O)c2ccc(cc2)Br
CACTVS 3.385CN(C)c1ccc(nc1)C(=O)N[CH](CC(O)=O)c2ccc(Br)cc2
OpenEye OEToolkits 2.0.7CN(C)c1ccc(nc1)C(=O)N[C@@H](CC(=O)O)c2ccc(cc2)Br
ACDLabs 12.01O=C(NC(CC(=O)O)c1ccc(Br)cc1)c1ccc(cn1)N(C)C
Name:(3R)-3-(4-bromophenyl)-3-{[5-(dimethylamino)pyridine-2-carbonyl]amino}propanoic acid
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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