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BioLiP

PDB CCD ID: T1R
Number of entries in BioLiP: 2
Chemical formula: C30 H40 N2 O8 S
InChI: InChI=1S/C30H40N2O8S/c1-19(2)16-32(41(35,36)23-11-9-22(37-3)10-12-23)17-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-18-38-29-24(21)15-28(27)39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25+,26-,27-,28+,29-/m1/s1
InChIKey: NEABZPBSTVJYAP-HBDWHRTCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@@H]3CO[C@H]4[C@@H]3C[C@@H]2O4)O)S(=O)(=O)c5ccc(cc5)OC
ACDLabs 12.01c1c(ccc(c1)OC)S(=O)(N(CC(C)C)CC(O)C(NC(OC3C4CC2C(OCC2C3)O4)=O)Cc5ccccc5)=O
OpenEye OEToolkits 2.0.7CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3COC4C3CC2O4)O)S(=O)(=O)c5ccc(cc5)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4CO[CH]5O[CH]3C[CH]45
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3C[C@@H]4CO[C@@H]5O[C@H]3C[C@H]45
Name:(1R,3aS,5R,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)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)(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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