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BioLiP

PDB CCD ID: G8R
Number of entries in BioLiP: 2
Chemical formula: C33 H42 N4 O7 S2
InChI: InChI=1S/C33H42N4O7S2/c1-19(2)16-37(46(40,41)23-10-11-26-30(15-23)45-32(35-26)34-21-8-9-21)17-28(38)27(12-20-6-4-3-5-7-20)36-33(39)44-29-14-22-13-24-25(29)18-42-31(24)43-22/h3-7,10-11,15,19,21-22,24-25,27-29,31,38H,8-9,12-14,16-18H2,1-2H3,(H,34,35)(H,36,39)/t22-,24+,25+,27-,28+,29-,31+/m0/s1
InChIKey: QVXBJENHAYPWAW-XGNLSKQLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2C[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4O3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7
OpenEye OEToolkits 2.0.7CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3CC4C2COC4O3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7
CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2C[C@@H]3C[C@H]4[C@H](OC[C@@H]24)O3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
ACDLabs 12.01O=C(OC1CC2CC3C(O2)OCC31)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2C[CH]3C[CH]4[CH](OC[CH]24)O3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
Name:(1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
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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