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BioLiP

PDB CCD ID: XKM
Number of entries in BioLiP: 18
Chemical formula: C30 H36 F2 N6 O3 S
InChI: InChI=1S/C30H36F2N6O3S/c1-4-5-8-21(2)42-29-36-35-28(38(29)23-9-6-13-33-19-23)20-41-24-17-26(31)25(27(32)18-24)10-7-16-40-30(39)34-22-11-14-37(3)15-12-22/h6,9,13,17-19,21-22H,4-5,8,11-12,14-16,20H2,1-3H3,(H,34,39)/t21-/m0/s1
InChIKey: OSNNCYCOPWLGKG-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[C@H](C)Sc1nnc(COc2cc(F)c(C#CCOC(=O)NC3CCN(C)CC3)c(F)c2)n1c4cccnc4
CACTVS 3.385CCCC[CH](C)Sc1nnc(COc2cc(F)c(C#CCOC(=O)NC3CCN(C)CC3)c(F)c2)n1c4cccnc4
OpenEye OEToolkits 2.0.7CCCCC(C)Sc1nnc(n1c2cccnc2)COc3cc(c(c(c3)F)C#CCOC(=O)NC4CCN(CC4)C)F
ACDLabs 12.01CN1CCC(NC(=O)OCC#Cc2c(F)cc(OCc3nnc(SC(C)CCCC)n3c3cccnc3)cc2F)CC1
OpenEye OEToolkits 2.0.7CCCC[C@H](C)Sc1nnc(n1c2cccnc2)COc3cc(c(c(c3)F)C#CCOC(=O)NC4CCN(CC4)C)F
Name:3-(2,6-difluoro-4-{[(4P)-5-{[(2S)-hexan-2-yl]sulfanyl}-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate
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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