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BioLiP

PDB CCD ID: 7KX
Number of entries in BioLiP: 1
Chemical formula: C15 H14 N4 O
InChI: InChI=1S/C15H14N4O/c1-2-13(20)19-11-5-3-4-10(8-11)14-12-6-7-16-15(12)18-9-17-14/h3-9H,2H2,1H3,(H,19,20)(H,16,17,18)
InChIKey: KBXLCIHWXYBYSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1cccc(c1)c2ncnc3[nH]ccc23
ACDLabs 12.01n2cnc(c1cccc(c1)NC(CC)=O)c3c2ncc3
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cccc(c1)c2c3cc[nH]c3ncn2
Name:N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide
ZINC: ZINC000584905395
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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