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BioLiP

PDB CCD ID: OM2
Number of entries in BioLiP: 4
Chemical formula: C22 H27 N2 O5
InChI: InChI=1S/C22H26N2O5/c1-4-14(2)23-21(25)17-8-6-5-7-15(17)11-24(3)12-16-9-10-18-20(29-13-28-18)19(16)22(26)27/h5-10,14H,4,11-13H2,1-3H3,(H,23,25)(H,26,27)/p+1/t14-/m0/s1
InChIKey: LEXXIHURLIJXII-AWEZNQCLSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@H](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3OCOc3c2C(O)=O
CACTVS 3.385CC[CH](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3OCOc3c2C(O)=O
OpenEye OEToolkits 2.0.7CC[C@H](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3c(c2C(=O)O)OCO3
OpenEye OEToolkits 2.0.7CCC(C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3c(c2C(=O)O)OCO3
Name:(R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM
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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