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BioLiP Library

PDB CCD ID: A1AD4
Number of entries in BioLiP: 2
Chemical formula: C35 H37 N3 O13
InChI: InChI=1S/C35H37N3O13/c1-17-34(44)36(4)33(21-12-18(38(45)46)13-26(49-7)32(21)50-16-29(42)43)37(17)27(39)14-19-24(47-5)10-8-22-30(19)51-31-20(15-28(40)41)25(48-6)11-9-23(31)35(22,2)3/h8-13,17,33H,14-16H2,1-7H3,(H,40,41)(H,42,43)/t17-,33+/m0/s1
InChIKey: PGHDTEOXCASCRK-UGAOPGRHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2c(Oc3c(CC(=O)N4[CH](C)C(=O)N(C)[CH]4c5cc(cc(OC)c5OCC(O)=O)[N+]([O-])=O)c(OC)ccc3C2(C)C)c1CC(O)=O
OpenEye OEToolkits 2.0.7C[C@H]1C(=O)N([C@H](N1C(=O)Cc2c(ccc3c2Oc4c(ccc(c4CC(=O)O)OC)C3(C)C)OC)c5cc(cc(c5OCC(=O)O)OC)[N+](=O)[O-])C
CACTVS 3.385COc1ccc2c(Oc3c(CC(=O)N4[C@@H](C)C(=O)N(C)[C@H]4c5cc(cc(OC)c5OCC(O)=O)[N+]([O-])=O)c(OC)ccc3C2(C)C)c1CC(O)=O
OpenEye OEToolkits 2.0.7CC1C(=O)N(C(N1C(=O)Cc2c(ccc3c2Oc4c(ccc(c4CC(=O)O)OC)C3(C)C)OC)c5cc(cc(c5OCC(=O)O)OC)[N+](=O)[O-])C
ACDLabs 12.01[O-][N+](=O)c1cc(c(OCC(=O)O)c(OC)c1)C1N(C)C(=O)C(C)N1C(=O)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC(=O)O)C2(C)C
Name:[5-(2-{(2R,5S)-2-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-3,5-dimethyl-4-oxoimidazolidin-1-yl}-2-oxoethyl)-3,6-dimethoxy-9,9-dimethyl-9H-xanthen-4-yl]acetic acid
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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