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BioLiP

PDB CCD ID: J2M
Number of entries in BioLiP: 1
Chemical formula: C19 H16 F N5 O2
InChI: InChI=1S/C19H16FN5O2/c1-10(26)24-15-8-11(4-6-21-15)18-16(12-2-3-14(20)23-9-12)17-13(25-18)5-7-22-19(17)27/h2-4,6,8-9,25H,5,7H2,1H3,(H,22,27)(H,21,24,26)
InChIKey: TVFRIMALFOJAAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)CCNC3=O)c4ccc(nc4)F
CACTVS 3.385CC(=O)Nc1cc(ccn1)c2[nH]c3CCNC(=O)c3c2c4ccc(F)nc4
ACDLabs 12.01N1CCc4c(C1=O)c(c2cnc(cc2)F)c(c3cc(ncc3)NC(=O)C)n4
Name:N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide
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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