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BioLiP

PDB CCD ID: I1R
Number of entries in BioLiP: 1
Chemical formula: C29 H28 Cl F N4 O2
InChI: InChI=1S/C29H28ClFN4O2/c1-19-23(5-2-6-26(19)31)18-35-15-3-4-20(17-35)16-27-33-28(34-37-27)21-9-13-25(14-10-21)32-29(36)22-7-11-24(30)12-8-22/h2,5-14,20H,3-4,15-18H2,1H3,(H,32,36)/t20-/m0/s1
InChIKey: USLQGCUXEGLWGH-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cccc1F)CN2CCCC(C2)Cc3nc(no3)c4ccc(cc4)NC(=O)c5ccc(cc5)Cl
CACTVS 3.385Cc1c(F)cccc1CN2CCC[C@H](C2)Cc3onc(n3)c4ccc(NC(=O)c5ccc(Cl)cc5)cc4
OpenEye OEToolkits 2.0.7Cc1c(cccc1F)CN2CCC[C@H](C2)Cc3nc(no3)c4ccc(cc4)NC(=O)c5ccc(cc5)Cl
CACTVS 3.385Cc1c(F)cccc1CN2CCC[CH](C2)Cc3onc(n3)c4ccc(NC(=O)c5ccc(Cl)cc5)cc4
Name:4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide
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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