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BioLiP

PDB CCD ID: A1AIH
Number of entries in BioLiP: 2
Chemical formula: C31 H44 N2 O8 S
InChI: InChI=1S/C31H44N2O8S/c1-21(2)19-33(42(36,37)25-14-12-24(38-4)13-15-25)20-27(34)26(18-23-9-6-5-7-10-23)32-31(35)41-29-17-22(3)40-30(29)28-11-8-16-39-28/h5-7,9-10,12-15,21-22,26-30,34H,8,11,16-20H2,1-4H3,(H,32,35)/t22-,26+,27-,28+,29+,30+/m1/s1
InChIKey: HNDYYNUFXXLWEK-LDAKCSIQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC(C(O1)C2CCCO2)OC(=O)NC(Cc3ccccc3)C(CN(CC(C)C)S(=O)(=O)c4ccc(cc4)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]3C[C@@H](C)O[C@H]3[C@@H]4CCCO4
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@@H]([C@@H](O1)[C@@H]2CCCO2)OC(=O)N[C@@H](Cc3ccccc3)[C@@H](CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O
ACDLabs 12.01COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1CC(C)OC1C1OCCC1
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH](C)O[CH]3[CH]4CCCO4
Name:2,5:6,9-dianhydro-1,3,7,8-tetradeoxy-4-O-({(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamoyl)-L-gluco-nonitol
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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