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BioLiP

PDB CCD ID: YLX
Number of entries in BioLiP: 1
Chemical formula: C21 H31 N5 O2
InChI: InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
InChIKey: QWCRAEMEVRGPNT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
OpenEye OEToolkits 2.0.7c1cnc(nc1)N2CCN(CC2)CCCCN3C(=O)CC4(CCCC4)CC3=O
CACTVS 3.385O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4
Name:Buspirone;
Buspirone
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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