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BioLiP

PDB CCD ID: 9RY
Number of entries in BioLiP: 1
Chemical formula: C23 H19 N7 O2
InChI: InChI=1S/C23H19N7O2/c31-22-19(20-10-16-12-24-14-26-21(16)29-20)13-27-30(22)18-8-4-5-15(9-18)11-25-23(32)28-17-6-2-1-3-7-17/h1-10,12-14,31H,11H2,(H,24,26,29)(H2,25,28,32)
InChIKey: QBPBWCKGIYYDOU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cncnc5[nH]4)O
CACTVS 3.385Oc1n(ncc1c2[nH]c3ncncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
ACDLabs 12.01n3(c(c(c2cc1c(ncnc1)n2)cn3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
Name:N-({3-[5-hydroxy-4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
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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