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BioLiP

PDB CCD ID: Y7N
Number of entries in BioLiP: 4
Chemical formula: C24 H26 N2 O5
InChI: InChI=1S/C24H26N2O5/c25-11-5-1-2-8-21(27)26-19-13-15-6-3-4-7-17(15)18(19)12-16-9-10-20-23(31-14-30-20)22(16)24(28)29/h3-4,6-7,9-10,12,19H,1-2,5,8,11,13-14,25H2,(H,26,27)(H,28,29)/b18-12+/t19-/m0/s1
InChIKey: FRMVVXQYUFKPPV-GQEMFKIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCCCC(=O)N[CH]1Cc2ccccc2C1=Cc3ccc4OCOc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN
CACTVS 3.385NCCCCCC(=O)N[C@H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc\2c(c1)C[C@@H](/C2=C/c3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN
ACDLabs 12.01O=C(NC2C(/c1ccccc1C2)=C/c3ccc4OCOc4c3C(=O)O)CCCCCN
Name:5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid
ZINC: ZINC000095920886
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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