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BioLiP

PDB CCD ID: LAM
Number of entries in BioLiP: 4
Chemical formula: C24 H35 N O17 S
InChI: InChI=1S/C24H35NO17S/c26-5-10-13(29)16(32)17(33)24(41-10)43-21-15(31)12(7-28)40-23(19(21)35)42-20-14(30)11(6-27)39-22(18(20)34)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11?,12-,13-,14?,15-,16+,17-,18?,19-,20?,21+,22?,23+,24+/m1/s1
InChIKey: VWNONHZCCMYIGR-VGNFVTAUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)SC4C(C(C(C(O4)CO)O)O)O)O)O
CACTVS 3.385OCC1OC(Oc2ccc(cc2)[N+]([O-])=O)C(O)C(O[CH]3O[CH](CO)[CH](O)[CH](S[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH]3O)C1O
OpenEye OEToolkits 1.7.5c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
CACTVS 3.385OCC1OC(Oc2ccc(cc2)[N+]([O-])=O)C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](S[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)C1O
ACDLabs 11.02[O-][N+](=O)c4ccc(OC3OC(CO)C(O)C(OC2OC(CO)C(O)C(SC1OC(C(O)C(O)C1O)CO)C2O)C3O)cc4
Name:4'-NITROPHENYL-S-(BETA-D-GLUCOPYRANOSYL)-(1-3)-(3-THIO-BETA-D-GLUCOPYRANOSYL)-(1-3)-BETA-D-GLUCOPYRANOSIDE;
4'-NITROPHENYL-3I-THIOLAMINARITRIOSIDE
DrugBank: DB03990
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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