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BioLiP Library

PDB CCD ID: A1AL4
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N8 O2
InChI: InChI=1S/C18H18N8O2/c1-10(16-23-25-26-24-16)14(11-3-5-12(28-2)6-4-11)22-18(27)15-13-7-8-19-17(13)21-9-20-15/h3-10,14H,1-2H3,(H,22,27)(H,19,20,21)(H,23,24,25,26)/t10-,14-/m0/s1
InChIKey: FNXGHSXJKMURIQ-HZMBPMFUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1[nH]nnn1)[C@H](c2ccc(cc2)OC)NC(=O)c3c4cc[nH]c4ncn3
CACTVS 3.385COc1ccc(cc1)[CH](NC(=O)c2ncnc3[nH]ccc23)[CH](C)c4[nH]nnn4
ACDLabs 12.01COc1ccc(cc1)C(NC(=O)c1ncnc2[NH]ccc21)C(C)c1nnn[NH]1
OpenEye OEToolkits 2.0.7CC(c1[nH]nnn1)C(c2ccc(cc2)OC)NC(=O)c3c4cc[nH]c4ncn3
CACTVS 3.385COc1ccc(cc1)[C@H](NC(=O)c2ncnc3[nH]ccc23)[C@H](C)c4[nH]nnn4
Name:N-[(1S,2S)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)propyl]-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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