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BioLiP Library

PDB CCD ID: A1AIX
Number of entries in BioLiP: 0
Chemical formula: C31 H30 N3 O9
InChI: InChI=1S/C31H29N3O9/c1-40-25-8-7-20-22(13-28(36)32-24(15-35)30(37)17-3-5-19(6-4-17)34(38)39)29-21-12-27-26(42-16-43-27)11-18(21)9-10-33(29)14-23(20)31(25)41-2/h3-8,11-12,14,24,30,35,37H,9-10,13,15-16H2,1-2H3/p+1/t24-,30-/m1/s1
InChIKey: UZHFALJZQVUPGZ-AYWVHJORSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2c(CC(=O)N[CH](CO)[CH](O)c3ccc(cc3)[N+]([O-])=O)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
CACTVS 3.385COc1ccc2c(CC(=O)N[C@H](CO)[C@H](O)c3ccc(cc3)[N+]([O-])=O)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
OpenEye OEToolkits 2.0.7COc1ccc2c(c1OC)c[n+]3c(c2CC(=O)N[C@H](CO)[C@@H](c4ccc(cc4)[N+](=O)[O-])O)-c5cc6c(cc5CC3)OCO6
OpenEye OEToolkits 2.0.7COc1ccc2c(c1OC)c[n+]3c(c2CC(=O)NC(CO)C(c4ccc(cc4)[N+](=O)[O-])O)-c5cc6c(cc5CC3)OCO6
ACDLabs 12.01[O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O)Cc1c2ccc(OC)c(OC)c2c[n+]2CCc3cc4OCOc4cc3c12
Name:13-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-9,10-dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
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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