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BioLiP

PDB CCD ID: XO8
Number of entries in BioLiP: 12
Chemical formula: C30 H34 F2 N8 O3 S
InChI: InChI=1S/C30H34F2N8O3S/c1-19-15-38(16-20(2)43-19)29(41)17-39-34-14-26(37-39)23-11-25(32)27(12-24(23)31)42-18-28-35-36-30(44-22-8-4-3-5-9-22)40(28)21-7-6-10-33-13-21/h6-7,10-14,19-20,22H,3-5,8-9,15-18H2,1-2H3/t19-,20+
InChIKey: JZEVLAPZAZFAHE-BGYRXZFFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN(C[CH](C)O1)C(=O)Cn2ncc(n2)c3cc(F)c(OCc4nnc(SC5CCCCC5)n4c6cccnc6)cc3F
CACTVS 3.385C[C@@H]1CN(C[C@H](C)O1)C(=O)Cn2ncc(n2)c3cc(F)c(OCc4nnc(SC5CCCCC5)n4c6cccnc6)cc3F
OpenEye OEToolkits 2.0.7CC1CN(CC(O1)C)C(=O)Cn2ncc(n2)c3cc(c(cc3F)OCc4nnc(n4c5cccnc5)SC6CCCCC6)F
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@@H](O1)C)C(=O)Cn2ncc(n2)c3cc(c(cc3F)OCc4nnc(n4c5cccnc5)SC6CCCCC6)F
ACDLabs 12.01O=C(Cn1ncc(n1)c1cc(F)c(OCc2nnc(SC3CCCCC3)n2c2cccnc2)cc1F)N1CC(C)OC(C)C1
Name:2-[(4P)-4-(4-{[(4P)-5-(cyclohexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,5-difluorophenyl)-2H-1,2,3-triazol-2-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
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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