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BioLiP

PDB CCD ID: H39
Number of entries in BioLiP: 2
Chemical formula: C21 H26 N2 O5
InChI: InChI=1S/C21H26N2O5/c1-13(2)7-15(11-23-18(24)9-14-5-6-22-10-14)8-16-3-4-17-20(28-12-27-17)19(16)21(25)26/h3-6,10,13,15,22H,7-9,11-12H2,1-2H3,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKey: NTYRVXHMFKAXSQ-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3cc[nH]c3
ACDLabs 12.01O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc3ccnc3
CACTVS 3.385CC(C)C[CH](CNC(=O)Cc1c[nH]cc1)Cc2ccc3OCOc3c2C(O)=O
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3cc[nH]c3
CACTVS 3.385CC(C)C[C@H](CNC(=O)Cc1c[nH]cc1)Cc2ccc3OCOc3c2C(O)=O
Name:5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid
ZINC: ZINC000095920999
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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