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BioLiP

PDB CCD ID: XVB
Number of entries in BioLiP: 1
Chemical formula: C27 H33 N5 O6 S
InChI: InChI=1S/C27H33N5O6S/c28-39(35,36)22-3-4-23(29-11-22)27(34)32-14-20-12-31(13-21(20)15-32)26(33)19-9-24(18-1-2-18)30-25(10-19)38-16-17-5-7-37-8-6-17/h3-4,9-11,17-18,20-21H,1-2,5-8,12-16H2,(H2,28,35,36)
InChIKey: GSGZIZIHOORJAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1ccc(nc1)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6
ACDLabs 12.01NS(=O)(=O)c1ccc(nc1)C(=O)N1CC2CN(CC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
OpenEye OEToolkits 2.0.7c1cc(ncc1S(=O)(=O)N)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cc(nc(c4)OCC5CCOCC5)C6CC6
CACTVS 3.385N[S](=O)(=O)c1ccc(nc1)C(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6
OpenEye OEToolkits 2.0.7c1cc(ncc1S(=O)(=O)N)C(=O)N2CC3CN(CC3C2)C(=O)c4cc(nc(c4)OCC5CCOCC5)C6CC6
Name:6-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-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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