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BioLiP

PDB CCD ID: 5D2
Number of entries in BioLiP: 1
Chemical formula: C25 H33 Cl N8 O
InChI: InChI=1S/C25H33ClN8O/c1-19-28-29-23-6-7-24(30-34(19)23)33-12-8-20(9-13-33)25(35)27-10-3-11-31-14-16-32(17-15-31)22-5-2-4-21(26)18-22/h2,4-7,18,20H,3,8-17H2,1H3,(H,27,35)
InChIKey: JKOZTTFNOFUTMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1nnc2n1nc(cc2)N3CCC(CC3)C(=O)NCCCN4CCN(CC4)c5cccc(c5)Cl
CACTVS 3.385Cc1nnc2ccc(nn12)N3CCC(CC3)C(=O)NCCCN4CCN(CC4)c5cccc(Cl)c5
ACDLabs 12.01c1c(Cl)cccc1N2CCN(CC2)CCCNC(=O)C3CCN(CC3)c4ccc5n(n4)c(C)nn5
Name:N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
ZINC: ZINC000033009950
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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