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BioLiP

PDB CCD ID: A1BHU
Number of entries in BioLiP: 2
Chemical formula: C32 H44 N2 O8 S
InChI: InChI=1S/C32H44N2O8S/c1-21(2)18-34(43(37,38)27-13-10-25(39-4)11-14-27)19-29(35)28(16-23-8-6-5-7-9-23)33-31(36)41-30-15-12-26-17-24-20-40-22(3)32(24,30)42-26/h5-11,13-14,21-22,24,26,28-30,35H,12,15-20H2,1-4H3,(H,33,36)/t22-,24-,26+,28-,29+,30-,32+/m0/s1
InChIKey: SQDWXBFUFOFEOW-YZACLJIJSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1CCC2CC3COC(C)C13O2
OpenEye OEToolkits 3.1.0.0C[C@H]1[C@@]23[C@H](CC[C@@H](O2)C[C@H]3CO1)OC(=O)N[C@@H](Cc4ccccc4)[C@@H](CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CC[CH]4C[CH]5CO[CH](C)[C]35O4
OpenEye OEToolkits 3.1.0.0CC1C23C(CCC(O2)CC3CO1)OC(=O)NC(Cc4ccccc4)C(CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CC[C@@H]4C[C@H]5CO[C@@H](C)[C@]35O4
Name:(3S,3aS,4S,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-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).
  • 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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