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BioLiP

PDB CCD ID: 8X5
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N5 O2
InChI: InChI=1S/C23H25N5O2/c29-22-18-14-21(20-6-10-24-23(27-20)25-17-8-12-30-13-9-17)26-19(18)7-11-28(22)15-16-4-2-1-3-5-16/h1-6,10,14,17,26H,7-9,11-13,15H2,(H,24,25,27)
InChIKey: KERNFUCXORNNFU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN2CCc3c(cc([nH]3)c4ccnc(n4)NC5CCOCC5)C2=O
CACTVS 3.385O=C1N(CCc2[nH]c(cc12)c3ccnc(NC4CCOCC4)n3)Cc5ccccc5
Name:2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
ChEMBL: CHEMBL4097186
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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