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BioLiP

PDB CCD ID: WH2
Number of entries in BioLiP: 1
Chemical formula: C22 H30 N2 O2 S
InChI: InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1
InChIKey: DMNOVGJWPASQDL-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccsc1CNCC[C]2(CCOC3(CCCC3)C2)c4ccccn4
OpenEye OEToolkits 2.0.7COc1ccsc1CNCC[C@]2(CCOC3(C2)CCCC3)c4ccccn4
ACDLabs 12.01COc1ccsc1CNCCC1(CC2(CCCC2)OCC1)c1ccccn1
OpenEye OEToolkits 2.0.7COc1ccsc1CNCCC2(CCOC3(C2)CCCC3)c4ccccn4
CACTVS 3.385COc1ccsc1CNCC[C@]2(CCOC3(CCCC3)C2)c4ccccn4
Name:N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl]ethan-1-amine
ChEMBL: CHEMBL2443262
DrugBank: DB14881
ZINC: ZINC000096940334
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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