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BioLiP

PDB CCD ID: SIX
Number of entries in BioLiP: 1
Chemical formula: C26 H29 F N4 O4
InChI: InChI=1S/C26H29FN4O4/c27-23-3-1-18(9-19(23)10-26(32)29-8-5-17-12-30-31-13-17)22-6-7-28-14-20(22)15-33-21-2-4-24-25(11-21)35-16-34-24/h1-4,9,11-13,20,22,28H,5-8,10,14-16H2,(H,29,32)(H,30,31)/t20-,22-/m0/s1
InChIKey: UWGQNVKEQMCXMS-UNMCSNQZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(cc1CC(=O)NCCc2c[nH]nc2)[CH]3CCNC[CH]3COc4ccc5OCOc5c4
ACDLabs 12.01O=C(NCCc1cnnc1)Cc5cc(C2CCNCC2COc3ccc4c(c3)OCO4)ccc5F
OpenEye OEToolkits 2.0.6c1cc(c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)CC(=O)NCCc5c[nH]nc5)F
CACTVS 3.385Fc1ccc(cc1CC(=O)NCCc2c[nH]nc2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4
OpenEye OEToolkits 2.0.6c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)OCO4)CC(=O)NCCc5c[nH]nc5)F
Name:2-{5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluorophenyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
ChEMBL: CHEMBL4070290
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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