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BioLiP

PDB CCD ID: 4D2
Number of entries in BioLiP: 3
Chemical formula: C21 H24 N2 O5
InChI: InChI=1S/C21H24N2O5/c1-13(2)8-14(10-23-20(24)16-4-3-7-22-11-16)9-15-5-6-17-19(28-12-27-17)18(15)21(25)26/h3-7,11,13-14H,8-10,12H2,1-2H3,(H,23,24)(H,25,26)/t14-/m0/s1
InChIKey: LRIOQCGZQZMXSL-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](CNC(=O)c1cccnc1)Cc2ccc3OCOc3c2C(O)=O
OpenEye OEToolkits 1.9.2CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3cccnc3
ACDLabs 12.01O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)c3cccnc3
OpenEye OEToolkits 1.9.2CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3cccnc3
CACTVS 3.385CC(C)C[C@H](CNC(=O)c1cccnc1)Cc2ccc3OCOc3c2C(O)=O
Name:5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid
ZINC: ZINC000095920995
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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