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BioLiP

PDB CCD ID: VTM
Number of entries in BioLiP: 2
Chemical formula: C22 H25 F3 N5 O3 P S
InChI: InChI=1S/C22H25F3N5O3PS/c1-34(31,32)33-12-13-3-4-19(35-2)18(5-13)28-21-16(7-26)17(22(23,24)25)6-20(29-21)30-10-14-8-27-9-15(14)11-30/h3-6,14-15,27H,8-12H2,1-2H3,(H,28,29)(H,31,32)/t14-,15+
InChIKey: NSLCTDAHCNFOEO-GASCZTMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CP(=O)(O)OCc1ccc(c(c1)Nc2c(c(cc(n2)N3CC4CNCC4C3)C(F)(F)F)C#N)SC
CACTVS 3.385CSc1ccc(CO[P](C)(O)=O)cc1Nc2nc(cc(c2C#N)C(F)(F)F)N3C[C@@H]4CNC[C@@H]4C3
OpenEye OEToolkits 2.0.7CP(=O)(O)OCc1ccc(c(c1)Nc2c(c(cc(n2)N3C[C@H]4CNC[C@H]4C3)C(F)(F)F)C#N)SC
CACTVS 3.385CSc1ccc(CO[P](C)(O)=O)cc1Nc2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4CNC[CH]4C3
Name:[3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid
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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