SEQ2FUN

BioLiP

PDB CCD ID: A1CKJ
Number of entries in BioLiP: 1
Chemical formula: C16 H14 N4 O4
InChI: InChI=1S/C16H14N4O4/c21-13(16(23)24)11(9-4-2-1-3-5-9)20-15(22)12-10-6-7-17-14(10)19-8-18-12/h1-8,11,13,21H,(H,20,22)(H,23,24)(H,17,18,19)/t11-,13+/m0/s1
InChIKey: CFFIXNXNTHRLJK-WCQYABFASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)[C@@H]([C@H](C(=O)O)O)NC(=O)c2c3cc[nH]c3ncn2
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(C(C(=O)O)O)NC(=O)c2c3cc[nH]c3ncn2
CACTVS 3.385O[C@H]([C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3)C(O)=O
CACTVS 3.385O[CH]([CH](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3)C(O)=O
ACDLabs 14.52O=C(O)C(O)C(NC(=O)c1ncnc2[NH]ccc12)c1ccccc1
Name:(2R,3S)-2-hydroxy-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-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).