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BioLiP

PDB CCD ID: 4VW
Number of entries in BioLiP: 2
Chemical formula: C22 H26 N2 O5
InChI: InChI=1S/C22H26N2O5/c1-13(2)9-14(11-24-21(25)15-3-6-17(23)7-4-15)10-16-5-8-18-20(29-12-28-18)19(16)22(26)27/h3-8,13-14H,9-12,23H2,1-2H3,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKey: RIYOWUZQAXSMBW-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3ccc(cc3)N
OpenEye OEToolkits 1.9.2CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3ccc(cc3)N
CACTVS 3.385CC(C)C[C@H](CNC(=O)c1ccc(N)cc1)Cc2ccc3OCOc3c2C(O)=O
ACDLabs 12.01O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)c3ccc(N)cc3
CACTVS 3.385CC(C)C[CH](CNC(=O)c1ccc(N)cc1)Cc2ccc3OCOc3c2C(O)=O
Name:5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
ZINC: ZINC000095920994
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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