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BioLiP

PDB CCD ID: XOQ
Number of entries in BioLiP: 1
Chemical formula: C23 H29 N5 O
InChI: InChI=1S/C23H29N5O/c1-17-21(18(2)27(3)26-17)9-15-29-22-8-5-10-25-23(22)19-6-4-7-20(16-19)28-13-11-24-12-14-28/h4-8,10,16,24H,9,11-15H2,1-3H3
InChIKey: HIQVQPNQADMTSU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)C)C)CCOc2cccnc2c3cccc(c3)N4CCNCC4
ACDLabs 12.01Cc1nn(C)c(C)c1CCOc1cccnc1c1cccc(c1)N1CCNCC1
CACTVS 3.385Cn1nc(C)c(CCOc2cccnc2c3cccc(c3)N4CCNCC4)c1C
Name:1-[(3M)-3-{3-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]pyridin-2-yl}phenyl]piperazine
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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