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BioLiP

PDB CCD ID: 342
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N3 O3
InChI: InChI=1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1
InChIKey: HHOPJGKEAIIIDF-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1n2ccnc2)OC3CCCN(C3)Cc4ccc5c(c4)OCO5
OpenEye OEToolkits 1.5.0c1cc(ccc1n2ccnc2)O[C@H]3CCC[N@@](C3)Cc4ccc5c(c4)OCO5
ACDLabs 10.04O1c2ccc(cc2OC1)CN5CCCC(Oc4ccc(n3ccnc3)cc4)C5
CACTVS 3.341C1C[C@@H](CN(C1)Cc2ccc3OCOc3c2)Oc4ccc(cc4)n5ccnc5
CACTVS 3.341C1C[CH](CN(C1)Cc2ccc3OCOc3c2)Oc4ccc(cc4)n5ccnc5
Name:(3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE
ChEMBL: CHEMBL232827
DrugBank: DB07011
ZINC: ZINC000003819338
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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