SEQ2FUN

BioLiP

PDB CCD ID: A1CJR
Number of entries in BioLiP: 1
Chemical formula: C15 H12 Br N5 O3
InChI: InChI=1S/C15H12BrN5O3/c16-9-3-1-8(2-4-9)10(5-11(22)23)21-15(24)13-12-14(19-6-17-12)20-7-18-13/h1-4,6-7,10H,5H2,(H,21,24)(H,22,23)(H,17,18,19,20)/t10-/m0/s1
InChIKey: SHPMZPONFDRNOU-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(ccc1[C@H](CC(=O)O)NC(=O)c2c3c([nH]cn3)ncn2)Br
CACTVS 3.385OC(=O)C[C@H](NC(=O)c1ncnc2[nH]cnc12)c3ccc(Br)cc3
ACDLabs 14.52Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]cnc12
OpenEye OEToolkits 3.1.0.0c1cc(ccc1C(CC(=O)O)NC(=O)c2c3c([nH]cn3)ncn2)Br
CACTVS 3.385OC(=O)C[CH](NC(=O)c1ncnc2[nH]cnc12)c3ccc(Br)cc3
Name:(3S)-3-(4-bromophenyl)-3-[(9H-purine-6-carbonyl)amino]propanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).