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BioLiP

PDB CCD ID: Y0K
Number of entries in BioLiP: 1
Chemical formula: C26 H31 N5 O6 S
InChI: InChI=1S/C26H31N5O6S/c27-38(34,35)21-3-4-23(28-11-21)26(33)31-14-18-12-30(13-19(18)15-31)25(32)17-9-22(16-1-2-16)24(29-10-17)37-20-5-7-36-8-6-20/h3-4,9-11,16,18-20H,1-2,5-8,12-15H2,(H2,27,34,35)
InChIKey: IFXXYODLELYUIJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ncc1S(=O)(=O)N)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cc(c(nc4)OC5CCOCC5)C6CC6
CACTVS 3.385N[S](=O)(=O)c1ccc(nc1)C(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4cnc(OC5CCOCC5)c(c4)C6CC6
ACDLabs 12.01NS(=O)(=O)c1ccc(nc1)C(=O)N1CC2CN(CC2C1)C(=O)c1cc(c(nc1)OC1CCOCC1)C1CC1
CACTVS 3.385N[S](=O)(=O)c1ccc(nc1)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cnc(OC5CCOCC5)c(c4)C6CC6
OpenEye OEToolkits 2.0.7c1cc(ncc1S(=O)(=O)N)C(=O)N2CC3CN(CC3C2)C(=O)c4cc(c(nc4)OC5CCOCC5)C6CC6
Name:6-[(3aR,6aS)-5-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridine-3-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]pyridine-3-sulfonamide
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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