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BioLiP

PDB CCD ID: HKO
Number of entries in BioLiP: 0
Chemical formula: C24 H40 N6 O9 S
InChI: InChI=1S/C24H40N6O9S/c1-28-21-18(32)23(37-16-8-24(16,21)33)39-20-15(30-40(34,35)12-3-2-6-29-10-12)7-14(27)19(17(20)31)38-22-13(26)5-4-11(9-25)36-22/h2-3,6,10-11,13-23,28,30-33H,4-5,7-9,25-27H2,1H3/t11-,13+,14+,15+,16-,17+,18-,19-,20+,21-,22+,23+,24-/m0/s1
InChIKey: PLNNWXHFRHQFIG-QUYPYEIISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN[CH]1[CH](O)[CH](O[CH]2C[C]12O)O[CH]3[CH](C[CH](N)[CH](O[CH]4O[CH](CN)CC[CH]4N)[CH]3O)N[S](=O)(=O)c5cccnc5
CACTVS 3.385CN[C@H]1[C@H](O)[C@H](O[C@H]2C[C@@]12O)O[C@@H]3[C@@H](C[C@@H](N)[C@H](O[C@H]4O[C@H](CN)CC[C@H]4N)[C@H]3O)N[S](=O)(=O)c5cccnc5
OpenEye OEToolkits 2.0.7CNC1C(C(OC2C1(C2)O)OC3C(CC(C(C3O)OC4C(CCC(O4)CN)N)N)NS(=O)(=O)c5cccnc5)O
OpenEye OEToolkits 2.0.7CN[C@H]1[C@@H]([C@H](OC2[C@]1(C2)O)O[C@@H]3[C@@H](C[C@H]([C@@H]([C@H]3O)O[C@@H]4[C@@H](CC[C@H](O4)CN)N)N)NS(=O)(=O)c5cccnc5)O
Name:N-[(1R,2R,3R,4S,5R)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[[(3S,4S,5S,6R)-5-(methylamino)-4,6-bis(oxidanyl)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3-oxidanyl-cyclohexyl]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)(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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