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BioLiP

PDB CCD ID: ON9
Number of entries in BioLiP: 1
Chemical formula: C32 H37 N O8
InChI: InChI=1S/C32H37NO8/c1-19(34)30-27(39-2)14-24(15-28(30)40-3)31(37)25(13-20-11-21-7-5-6-8-22(21)12-20)17-33-16-23(9-10-29(35)36)26(18-33)32(38)41-4/h5-8,14-16,18,20,25,31,37H,9-13,17H2,1-4H3,(H,35,36)/t25-,31+/m0/s1
InChIKey: URHZQBASTULQKJ-VVFBEHOQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1cn(C[CH](CC2Cc3ccccc3C2)[CH](O)c4cc(OC)c(C(C)=O)c(OC)c4)cc1CCC(O)=O
OpenEye OEToolkits 1.9.2CC(=O)c1c(cc(cc1OC)C(C(CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CCC(=O)O)O)OC
ACDLabs 12.01CC(c1c(cc(cc1OC)C(C(CC2Cc3c(C2)cccc3)Cn4cc(CCC(=O)O)c(C(=O)OC)c4)O)OC)=O
CACTVS 3.385COC(=O)c1cn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c4cc(OC)c(C(C)=O)c(OC)c4)cc1CCC(O)=O
OpenEye OEToolkits 1.9.2CC(=O)c1c(cc(cc1OC)[C@H]([C@@H](CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CCC(=O)O)O)OC
Name:3-{1-[(2S,3S)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}propanoic acid;
ONO-9910539
ZINC: ZINC000230520661
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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