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BioLiP Library

PDB CCD ID: 8YQ
Number of entries in BioLiP: 0
Chemical formula: C36 H35 Cl N2 O7
InChI: InChI=1S/C36H35ClN2O7/c1-21-25(6-3-7-27(21)24-8-9-31-34(15-24)44-11-10-43-31)20-46-33-17-32(45-19-23-5-2-4-22(12-23)18-38)26(13-29(33)37)14-30-28(36(41)42)16-35(40)39-30/h2-13,15,17,28,30,35,39-40H,14,16,18-20,38H2,1H3,(H,41,42)/t28-,30-,35-/m1/s1
InChIKey: YRYUBNOJILTDAA-GMBIYBECSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(COc2cc(OCc3cccc(CN)c3)c(C[CH]4N[CH](O)C[CH]4C(O)=O)cc2Cl)cccc1c5ccc6OC=COc6c5
OpenEye OEToolkits 2.0.6Cc1c(cccc1c2ccc3c(c2)OC=CO3)COc4cc(c(cc4Cl)C[C@@H]5[C@@H](C[C@H](N5)O)C(=O)O)OCc6cccc(c6)CN
OpenEye OEToolkits 2.0.6Cc1c(cccc1c2ccc3c(c2)OC=CO3)COc4cc(c(cc4Cl)CC5C(CC(N5)O)C(=O)O)OCc6cccc(c6)CN
CACTVS 3.385Cc1c(COc2cc(OCc3cccc(CN)c3)c(C[C@H]4N[C@H](O)C[C@H]4C(O)=O)cc2Cl)cccc1c5ccc6OC=COc6c5
Name:(2~{R},3~{R},5~{R})-2-[[2-[[3-(aminomethyl)phenyl]methoxy]-4-[[3-(1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-chloranyl-phenyl]methyl]-5-oxidanyl-pyrrolidine-3-carboxylic 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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