SEQ2FUN

BioLiP

PDB CCD ID: 9AR
Number of entries in BioLiP: 3
Chemical formula: C17 H11 N O8
InChI: InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)
InChIKey: UCLGCTLOEZZSLA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1c(ccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)[N+](=O)[O-])O
CACTVS 3.341COc1c(O)ccc2c1cc(c3c(cc4OCOc4c23)C(O)=O)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c1cc4c(c2c1c(C(=O)O)cc3OCOc23)ccc(O)c4OC
Name:9-HYDROXY ARISTOLOCHIC ACID;
9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID
ChEMBL: CHEMBL600828
DrugBank: DB02636
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).