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BioLiP

PDB CCD ID: MZ5
Number of entries in BioLiP: 2
Chemical formula: C27 H37 N3 O5 S2
InChI: InChI=1S/C27H37N3O5S2/c1-5-19(4)15-30(37(34,35)21-11-12-22-25(14-21)36-17-28-22)16-24(31)23(13-20-9-7-6-8-10-20)29-27(33)26(32)18(2)3/h6-12,14,17-19,23-24,26,31-32H,5,13,15-16H2,1-4H3,(H,29,33)/t19-,23-,24+,26-/m0/s1
InChIKey: FGPQFSNHIAFDDH-VSTDWJMWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(C(C)C)O)O)S(=O)(=O)c2ccc3c(c2)scn3
OpenEye OEToolkits 1.5.0CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)O)O)S(=O)(=O)c2ccc3c(c2)scn3
CACTVS 3.341CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2
ACDLabs 10.04O=C(NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)C(O)C(C)C
CACTVS 3.341CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2
Name:(2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDROXY-3-METHYLBUTANAMIDE
ZINC: ZINC000016052447
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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