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BioLiP

PDB CCD ID: RPU
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N O6
InChI: InChI=1S/C18H19NO6/c1-11(7-13-3-2-6-23-13)18(22)19-14(9-17(20)21)12-4-5-15-16(8-12)25-10-24-15/h2-6,8,11,14H,7,9-10H2,1H3,(H,19,22)(H,20,21)/t11-,14-/m1/s1
InChIKey: UYBDWJKXHXPRQV-BXUZGUMPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](Cc1ccco1)C(=O)N[C@H](CC(=O)O)c2ccc3c(c2)OCO3
CACTVS 3.385C[CH](Cc1occc1)C(=O)N[CH](CC(O)=O)c2ccc3OCOc3c2
CACTVS 3.385C[C@H](Cc1occc1)C(=O)N[C@H](CC(O)=O)c2ccc3OCOc3c2
OpenEye OEToolkits 2.0.7CC(Cc1ccco1)C(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3
ACDLabs 12.01CC(Cc1ccco1)C(=O)NC(CC(=O)O)c1ccc2OCOc2c1
Name:(3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic 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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