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BioLiP

PDB CCD ID: KGL
Number of entries in BioLiP: 1
Chemical formula: C30 H25 F3 N6 O2
InChI: InChI=1S/C30H25F3N6O2/c31-30(32,33)25-15-20-4-5-24(25)29(41)34-10-1-2-11-38-18-23(17-36-38)22-14-21-13-19(3-6-26(21)35-16-22)9-12-39-28(40)8-7-27(20)37-39/h3-8,13-18H,1-2,9-12H2,(H,34,41)
InChIKey: PQNIGFMNUHDZKX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cc2ccc1C(=O)NCCCCn3cc(cn3)c4cnc5ccc(CC[N]6N=C2C=CC6=O)cc5c4
CACTVS 3.385FC(F)(F)c1cc2ccc1C(=O)NCCCCn3cc(cn3)c4cnc5ccc(CC[N@@]6N=C2C=CC6=O)cc5c4
OpenEye OEToolkits 2.0.7c1cc2c3cc1CCN4C(=O)C=CC(=N4)c5ccc(c(c5)C(F)(F)F)C(=O)NCCCCn6cc(cn6)-c(c3)cn2
Name:(1^4Z,5^2E)-6^3-(trifluoromethyl)-5^1,5^6-dihydro-1^1H-8-aza-2(3,6)-quinolina-5(1,3)-pyridazina-1(4,1)-pyrazola-6(1,4)-benzenacyclododecaphane-5^6,7-dione
ChEMBL: CHEMBL5181396
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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