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BioLiP

PDB CCD ID: 52Z
Number of entries in BioLiP: 2
Chemical formula: C30 H42 N2 O10 S
InChI: InChI=1S/C30H42N2O10S/c1-19(2)16-32(43(36,37)23-11-9-22(39-4)10-12-23)17-25(33)24(15-20-5-7-21(38-3)8-6-20)31-30(35)42-27-13-14-40-29-28(27)26(34)18-41-29/h5-12,19,24-29,33-34H,13-18H2,1-4H3,(H,31,35)/t24-,25+,26-,27-,28-,29-/m0/s1
InChIKey: ASQJDYFICBMIJF-MJLLELGHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)CN(CC(C(Cc1ccc(cc1)OC)NC(=O)OC2CCOC3C2C(CO3)O)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(C[CH](NC(=O)O[CH]2CCO[CH]3OC[CH](O)[CH]23)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1
ACDLabs 12.01c1cc(ccc1S(=O)(N(CC(C(Cc2ccc(cc2)OC)NC(OC3C4C(O)COC4OCC3)=O)O)CC(C)C)=O)OC
CACTVS 3.385COc1ccc(C[C@H](NC(=O)O[C@H]2CCO[C@H]3OC[C@H](O)[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1
OpenEye OEToolkits 1.9.2CC(C)CN(C[C@H]([C@H](Cc1ccc(cc1)OC)NC(=O)O[C@H]2CCO[C@@H]3[C@H]2[C@H](CO3)O)O)S(=O)(=O)c4ccc(cc4)OC
Name:(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate;
GRL-085
ZINC: ZINC000143721855
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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