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BioLiP

PDB CCD ID: A1AKE
Number of entries in BioLiP: 1
Chemical formula: C17 H14 N4 O4
InChI: InChI=1S/C17H14N4O4/c22-16(14-11-3-5-18-15(11)20-8-19-14)21-13(17(23)24)10-1-2-12-9(7-10)4-6-25-12/h1-3,5,7-8,13H,4,6H2,(H,21,22)(H,23,24)(H,18,19,20)
InChIKey: GWSVTAOVQPLNIX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(C(=O)O)NC(=O)c3c4cc[nH]c4ncn3)CCO2
OpenEye OEToolkits 2.0.7c1cc2c(cc1[C@@H](C(=O)O)NC(=O)c3c4cc[nH]c4ncn3)CCO2
CACTVS 3.385OC(=O)[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc4OCCc4c3
ACDLabs 12.01O=C(O)C(NC(=O)c1ncnc2[NH]ccc21)c1cc2CCOc2cc1
CACTVS 3.385OC(=O)[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc4OCCc4c3
Name:(2R)-(2,3-dihydro-1-benzofuran-5-yl)[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]acetic 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).
  • 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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