SEQ2FUN

BioLiP

PDB CCD ID: A1CKB
Number of entries in BioLiP: 1
Chemical formula: C15 H13 N5 O3
InChI: InChI=1S/C15H13N5O3/c21-11(22)6-10(9-4-2-1-3-5-9)20-15(23)13-12-14(18-7-16-12)19-8-17-13/h1-5,7-8,10H,6H2,(H,20,23)(H,21,22)(H,16,17,18,19)/t10-/m0/s1
InChIKey: FITCGCGTYNVVDR-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C[CH](NC(=O)c1ncnc2[nH]cnc12)c3ccccc3
ACDLabs 14.52O=C(O)CC(NC(=O)c1ncnc2[NH]cnc12)c1ccccc1
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)[C@H](CC(=O)O)NC(=O)c2c3c([nH]cn3)ncn2
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(CC(=O)O)NC(=O)c2c3c([nH]cn3)ncn2
CACTVS 3.385OC(=O)C[C@H](NC(=O)c1ncnc2[nH]cnc12)c3ccccc3
Name:(3S)-3-phenyl-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).