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BioLiP

PDB CCD ID: 9RV
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N5 O2
InChI: InChI=1S/C22H23N5O2/c1-2-3-7-21(28)24-12-15-5-4-6-17(10-15)27-22(29)18(14-25-27)20-11-16-13-23-9-8-19(16)26-20/h4-6,8-11,13-14,26,29H,2-3,7,12H2,1H3,(H,24,28)
InChIKey: QHVJCCLHYRIBOU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCC(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O
ACDLabs 12.01n3(c(c(c2cc1cnccc1n2)cn3)O)c4cc(CNC(CCCC)=O)ccc4
CACTVS 3.385CCCCC(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3
Name:N-({3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)pentanamide
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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