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BioLiP

PDB CCD ID: OO7
Number of entries in BioLiP: 1
Chemical formula: C24 H22 F3 N5 O3
InChI: InChI=1S/C24H22F3N5O3/c1-15-21-30-20(17-6-4-3-5-7-17)22(32(21)11-10-28-15)31-23(33)29-13-18-12-16(14-34-2)8-9-19(18)35-24(25,26)27/h3-12H,13-14H2,1-2H3,(H2,29,31,33)
InChIKey: KNZNJSNITSGMNY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2nc(c(n2ccn1)NC(=O)NCc3cc(ccc3OC(F)(F)F)COC)c4ccccc4
ACDLabs 12.01C(F)(F)(F)Oc4c(CNC(Nc2c(c1ccccc1)nc3n2ccnc3C)=O)cc(cc4)COC
CACTVS 3.385COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2n3ccnc(C)c3nc2c4ccccc4)c1
Name:N-{[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl}-N'-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)urea
ChEMBL: CHEMBL4861572
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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