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BioLiP Library

PDB CCD ID: A1AK0
Number of entries in BioLiP: 2
Chemical formula: C17 H16 N8 O2
InChI: InChI=1S/C17H16N8O2/c1-27-11-4-2-10(3-5-11)13(8-14-22-24-25-23-14)21-17(26)15-12-6-7-18-16(12)20-9-19-15/h2-7,9,13H,8H2,1H3,(H,21,26)(H,18,19,20)(H,22,23,24,25)/t13-/m1/s1
InChIKey: DMABAHOUGOIDPW-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[C@@H](Cc2[nH]nnn2)NC(=O)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C(Cc2[nH]nnn2)NC(=O)c3c4cc[nH]c4ncn3
CACTVS 3.385COc1ccc(cc1)[CH](Cc2[nH]nnn2)NC(=O)c3ncnc4[nH]ccc34
ACDLabs 12.01COc1ccc(cc1)C(NC(=O)c1ncnc2[NH]ccc21)Cc1nnn[NH]1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)[C@@H](Cc2[nH]nnn2)NC(=O)c3c4cc[nH]c4ncn3
Name:N-[(1R)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
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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