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BioLiP

PDB CCD ID: 8ZV
Number of entries in BioLiP: 2
Chemical formula: C28 H38 N2 O9 S
InChI: InChI=1S/C28H38N2O9S/c1-35-14-16-37-24-18-23(19-25(20-24)38-17-15-36-2)27(31)29-11-13-39-28(32)26-10-6-7-12-30(26)40(33,34)21-22-8-4-3-5-9-22/h3-5,8-9,18-20,26H,6-7,10-17,21H2,1-2H3,(H,29,31)/t26-/m0/s1
InChIKey: SJJQRFSCVQPRPK-SANMLTNESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCOc1cc(OCCOC)cc(c1)C(=O)NCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3
ACDLabs 12.01C(CNC(c1cc(cc(OCCOC)c1)OCCOC)=O)OC(C2CCCCN2S(Cc3ccccc3)(=O)=O)=O
OpenEye OEToolkits 2.0.6COCCOc1cc(cc(c1)OCCOC)C(=O)NCCOC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3
OpenEye OEToolkits 2.0.6COCCOc1cc(cc(c1)OCCOC)C(=O)NCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3
CACTVS 3.385COCCOc1cc(OCCOC)cc(c1)C(=O)NCCOC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3
Name:2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
ChEMBL: CHEMBL3970282
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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