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BioLiP

PDB CCD ID: IHM
Number of entries in BioLiP: 4
Chemical formula: C29 H28 F2 N4 O4
InChI: InChI=1S/C29H28F2N4O4/c1-19(36)32-24-4-2-3-22(16-24)25-11-14-35(33-25)26(15-20-9-12-34(37)13-10-20)23-7-8-27(39-29(30)31)28(17-23)38-18-21-5-6-21/h2-4,7-14,16-17,21,26,29H,5-6,15,18H2,1H3,(H,32,36)/t26-/m0/s1
InChIKey: QEFVLMGONWRDJH-SANMLTNESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1cccc(c1)c2ccn(n2)C(Cc3cc[n+](cc3)[O-])c4ccc(c(c4)OCC5CC5)OC(F)F
CACTVS 3.370CC(=O)Nc1cccc(c1)c2ccn(n2)[CH](Cc3cc[n+]([O-])cc3)c4ccc(OC(F)F)c(OCC5CC5)c4
OpenEye OEToolkits 1.7.6CC(=O)Nc1cccc(c1)c2ccn(n2)[C@@H](Cc3cc[n+](cc3)[O-])c4ccc(c(c4)OCC5CC5)OC(F)F
CACTVS 3.370CC(=O)Nc1cccc(c1)c2ccn(n2)[C@@H](Cc3cc[n+]([O-])cc3)c4ccc(OC(F)F)c(OCC5CC5)c4
ACDLabs 12.01FC(F)Oc2ccc(cc2OCC1CC1)C(n3nc(cc3)c4cccc(NC(=O)C)c4)Cc5cc[n+]([O-])cc5
Name:N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)acetamide
ZINC: ZINC000098209022
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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