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BioLiP

PDB CCD ID: 9RS
Number of entries in BioLiP: 1
Chemical formula: C25 H22 N6 O2
InChI: InChI=1S/C25H22N6O2/c1-16-23(22-13-18-15-26-11-10-21(18)29-22)24(32)31(30-16)20-9-5-6-17(12-20)14-27-25(33)28-19-7-3-2-4-8-19/h2-13,15,29,32H,14H2,1H3,(H2,27,28,33)
InChIKey: NMKKTNKAENJFOY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(n(n1)c2cccc(c2)CNC(=O)Nc3ccccc3)O)c4cc5cnccc5[nH]4
ACDLabs 12.01n3(c(c(c2cc1cnccc1n2)c(C)n3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
CACTVS 3.385Cc1nn(c(O)c1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
Name:N-({3-[5-hydroxy-3-methyl-4-(1H-pyrrolo[3,2-c]pyridin-2-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)(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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