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BioLiP

PDB CCD ID: 08G
Number of entries in BioLiP: 1
Chemical formula: C16 H17 N5 O2
InChI: InChI=1S/C16H17N5O2/c1-10(11-5-3-2-4-6-11)18-16(23)20-15-7-13-12(8-17-21-13)14(9-22)19-15/h2-8,10,22H,9H2,1H3,(H,17,21)(H2,18,19,20,23)/t10-/m0/s1
InChIKey: RAXZSEGXMBWYQK-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c3ccccc3
OpenEye OEToolkits 2.0.7CC(c1ccccc1)NC(=O)Nc2cc3c(cn[nH]3)c(n2)CO
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)NC(=O)Nc2cc3c(cn[nH]3)c(n2)CO
CACTVS 3.385C[CH](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c3ccccc3
Name:1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-phenylethyl]urea
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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