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BioLiP

PDB CCD ID: 08N
Number of entries in BioLiP: 5
Chemical formula: C22 H23 N O7
InChI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCc2cc3c(c(c2C1C4c5ccc(c(c5C(=O)O4)OC)OC)OC)OCO3
OpenEye OEToolkits 2.0.7CN1CCc2cc3c(c(c2[C@@H]1[C@@H]4c5ccc(c(c5C(=O)O4)OC)OC)OC)OCO3
CACTVS 3.385COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34
ACDLabs 12.01COc1c2OCOc2cc2CCN(C)C(C3OC(=O)c4c(OC)c(ccc43)OC)c12
CACTVS 3.385COc1ccc2[CH](OC(=O)c2c1OC)[CH]3N(C)CCc4cc5OCOc5c(OC)c34
Name:noscapine;
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one
ChEMBL: CHEMBL364713
DrugBank: DB06174
ZINC: ZINC000019418974
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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