SEQ2FUN

BioLiP

PDB CCD ID: LN1
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N2 O9 S
InChI: InChI=1S/C22H22N2O9S/c1-22(34(31)32,12-33-18(28)9-13-5-6-16(26)17(27)8-13)19(21(29)30)23-20-14(11-25)10-15-4-2-3-7-24(15)20/h2-8,10-11,19,23,26-27H,9,12H2,1H3,(H,29,30)(H,31,32)/t19-,22-/m0/s1
InChIKey: DEOZLEGRVHDNKC-UGKGYDQZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C](COC(=O)Cc1ccc(O)c(O)c1)([CH](Nc2n3ccccc3cc2C=O)C(O)=O)[S](O)=O
OpenEye OEToolkits 1.5.0C[C@](COC(=O)Cc1ccc(c(c1)O)O)([C@H](C(=O)O)Nc2c(cc3n2cccc3)C=O)[S@@](=O)O
ACDLabs 10.04O=C(OCC(S(=O)O)(C)C(C(=O)O)Nc2c(cc1ccccn12)C=O)Cc3ccc(O)c(O)c3
OpenEye OEToolkits 1.5.0CC(COC(=O)Cc1ccc(c(c1)O)O)(C(C(=O)O)Nc2c(cc3n2cccc3)C=O)S(=O)O
CACTVS 3.341C[C@](COC(=O)Cc1ccc(O)c(O)c1)([C@@H](Nc2n3ccccc3cc2C=O)C(O)=O)[S@](O)=O
Name:(3R)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-N-(2-formylindolizin-3-yl)-3-sulfino-D-valine
DrugBank: DB08116
ZINC: ZINC000058639150
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).