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BioLiP

PDB CCD ID: A1AKM
Number of entries in BioLiP: 2
Chemical formula: C16 H22 F N5 O3 S
InChI: InChI=1S/C16H22FN5O3S/c1-9-6-12(24-8-14-19-11(3)25-21-14)4-5-22(9)7-13-15(17)20-16(26-13)18-10(2)23/h9,12H,4-8H2,1-3H3,(H,18,20,23)/t9-,12-/m0/s1
InChIKey: FRVXHWNHGWUTQO-CABZTGNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc(no1)CO[C@H]2CCN([C@H](C2)C)Cc3c(nc(s3)NC(=O)C)F
CACTVS 3.385C[CH]1C[CH](CCN1Cc2sc(NC(C)=O)nc2F)OCc3noc(C)n3
CACTVS 3.385C[C@H]1C[C@H](CCN1Cc2sc(NC(C)=O)nc2F)OCc3noc(C)n3
OpenEye OEToolkits 2.0.7Cc1nc(no1)COC2CCN(C(C2)C)Cc3c(nc(s3)NC(=O)C)F
ACDLabs 12.01Fc1nc(NC(=O)C)sc1CN1CCC(OCc2nc(C)on2)CC1C
Name:N-[4-fluoro-5-({(2S,4S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]piperidin-1-yl}methyl)-1,3-thiazol-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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