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BioLiP

PDB CCD ID: OFW
Number of entries in BioLiP: 1
Chemical formula: C26 H35 N5 O6 S
InChI: InChI=1S/C26H35N5O6S/c1-25(24(34)29-14-26(27)18-9-16-8-17(11-18)12-19(26)10-16)15-30(6-7-37-25)38(35,36)20-2-3-21(28-13-20)31-22(32)4-5-23(31)33/h2-3,13,16-19H,4-12,14-15,27H2,1H3,(H,29,34)/t16-,17+,18-,19+,25-,26-/m1/s1
InChIKey: ATTLLTNWPUGOFW-CBZUIJCKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@]1(CN(CCO1)S(=O)(=O)c2ccc(nc2)N3C(=O)CCC3=O)C(=O)NCC4(C5CC6CC(C5)CC4C6)N
OpenEye OEToolkits 2.0.7CC1(CN(CCO1)S(=O)(=O)c2ccc(nc2)N3C(=O)CCC3=O)C(=O)NCC4(C5CC6CC(C5)CC4C6)N
CACTVS 3.385C[C]1(CN(CCO1)[S](=O)(=O)c2ccc(nc2)N3C(=O)CCC3=O)C(=O)NCC4(N)C5CC6CC(C5)CC4C6
CACTVS 3.385C[C@@]1(CN(CCO1)[S](=O)(=O)c2ccc(nc2)N3C(=O)CCC3=O)C(=O)NCC4(N)C5CC6CC(C5)CC4C6
Name:(2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide
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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