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BioLiP

PDB CCD ID: ULR
Number of entries in BioLiP: 0
Chemical formula: C20 H23 F N6 O
InChI: InChI=1S/C20H23FN6O/c1-3-14-11-26(7-6-22-14)15-4-5-16(17(21)8-15)20(28)25-18-12-27-10-13(2)24-19(27)9-23-18/h4-5,8-10,12,14,22H,3,6-7,11H2,1-2H3,(H,25,28)/t14-/m0/s1
InChIKey: FWJHZBXJJJTEFO-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH]1CN(CCN1)c2ccc(c(F)c2)C(=O)Nc3cn4cc(C)nc4cn3
OpenEye OEToolkits 2.0.7CC[C@H]1CN(CCN1)c2ccc(c(c2)F)C(=O)Nc3cn4cc(nc4cn3)C
OpenEye OEToolkits 2.0.7CCC1CN(CCN1)c2ccc(c(c2)F)C(=O)Nc3cn4cc(nc4cn3)C
CACTVS 3.385CC[C@H]1CN(CCN1)c2ccc(c(F)c2)C(=O)Nc3cn4cc(C)nc4cn3
Name:4-[(3~{S})-3-ethylpiperazin-1-yl]-2-fluoranyl-~{N}-(2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide;
SMN-CY
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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