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BioLiP

PDB CCD ID: F72
Number of entries in BioLiP: 2
Chemical formula: C31 H35 N3 O5 S2
InChI: InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1
InChIKey: ZALSSBYFYBCJII-URLMMPGGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)C[C@@H]([C@@H](C[N@](CC2CCCCC2)S(=O)(=O)c3ccc4c(c3)scn4)O)NC(=O)c5cccc(c5)O
CACTVS 3.370O[C@H](CN(CC1CCCCC1)[S](=O)(=O)c2ccc3ncsc3c2)[C@H](Cc4ccccc4)NC(=O)c5cccc(O)c5
CACTVS 3.370O[CH](CN(CC1CCCCC1)[S](=O)(=O)c2ccc3ncsc3c2)[CH](Cc4ccccc4)NC(=O)c5cccc(O)c5
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC(C(CN(CC2CCCCC2)S(=O)(=O)c3ccc4c(c3)scn4)O)NC(=O)c5cccc(c5)O
ACDLabs 12.01O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CC3CCCCC3)S(=O)(=O)c4ccc5ncsc5c4
Name:N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide
ZINC: ZINC000096174938
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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