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BioLiP

PDB CCD ID: MUV
Number of entries in BioLiP: 2
Chemical formula: C23 H31 N3 O6 S
InChI: InChI=1S/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1
InChIKey: IKOPFHKAECNGQI-VQTJNVASSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3ccco3)O
OpenEye OEToolkits 1.5.0CNC(=O)CCC(=O)NC(Cc1ccccc1)C(CN(CC2CC2)S(=O)(=O)c3ccco3)O
CACTVS 3.341CNC(=O)CCC(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC2CC2)[S](=O)(=O)c3occc3
CACTVS 3.341CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC2CC2)[S](=O)(=O)c3occc3
ACDLabs 10.04O=S(=O)(N(CC1CC1)CC(O)C(NC(=O)CCC(=O)NC)Cc2ccccc2)c3occc3
Name:N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE
ChEMBL: CHEMBL456929
DrugBank: DB08223
ZINC: ZINC000016052394
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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