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BioLiP

PDB CCD ID: QCO
Number of entries in BioLiP: 1
Chemical formula: C28 H28 F N5 O3
InChI: InChI=1S/C28H28FN5O3/c1-19(2)37-24-10-8-23(9-11-24)34(28(36)25-17-31-18-33-25)26(21-6-4-13-30-16-21)27(35)32-14-12-20-5-3-7-22(29)15-20/h3-11,13,15-19,26H,12,14H2,1-2H3,(H,31,33)(H,32,35)/t26-/m1/s1
InChIKey: CXQMRNJWEULDQY-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc(cc1)N([C@H](c2cccnc2)C(=O)NCCc3cccc(c3)F)C(=O)c4c[nH]cn4
CACTVS 3.385CC(C)Oc1ccc(cc1)N([C@@H](C(=O)NCCc2cccc(F)c2)c3cccnc3)C(=O)c4c[nH]cn4
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc(cc1)N(C(c2cccnc2)C(=O)NCCc3cccc(c3)F)C(=O)c4c[nH]cn4
CACTVS 3.385CC(C)Oc1ccc(cc1)N([CH](C(=O)NCCc2cccc(F)c2)c3cccnc3)C(=O)c4c[nH]cn4
ACDLabs 12.01O=C(N(C(c1cccnc1)C(=O)NCCc1cccc(F)c1)c1ccc(OC(C)C)cc1)c1c[NH]cn1
Name:N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-{4-[(propan-2-yl)oxy]phenyl}-1H-imidazole-4-carboxamide
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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