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BioLiP

PDB CCD ID: MO9
Number of entries in BioLiP: 2
Chemical formula: C18 H21 F2 N3 O7 S
InChI: InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1
InChIKey: YKWHKILAGONYKL-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CS(=O)(=O)C[C@@H](C(=O)NCC#N)OC(=O)N2CCOCC2)OC(F)F
CACTVS 3.341FC(F)Oc1ccccc1C[S](=O)(=O)C[C@H](OC(=O)N2CCOCC2)C(=O)NCC#N
ACDLabs 10.04O=C(OC(C(=O)NCC#N)CS(=O)(=O)Cc1ccccc1OC(F)F)N2CCOCC2
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CS(=O)(=O)CC(C(=O)NCC#N)OC(=O)N2CCOCC2)OC(F)F
CACTVS 3.341FC(F)Oc1ccccc1C[S](=O)(=O)C[CH](OC(=O)N2CCOCC2)C(=O)NCC#N
Name:(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE
DrugBank: DB08195
ZINC: ZINC000024804779
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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