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BioLiP Library

PDB CCD ID: AQ6
Number of entries in BioLiP: 4
Chemical formula: C31 H32 N4 O4
InChI: InChI=1S/C31H32N4O4/c32-28-25(35-16-14-34(15-17-35)21-6-2-1-3-7-21)18-24(33-20-12-10-19(11-13-20)31(38)39)26-27(28)30(37)23-9-5-4-8-22(23)29(26)36/h4-5,8-13,18,21,33H,1-3,6-7,14-17,32H2,(H,38,39)
InChIKey: YLGUWQFLCMWHDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)N4CCN(CC4)C5CCCCC5)Nc6ccc(cc6)C(=O)O
CACTVS 3.385Nc1c(cc(Nc2ccc(cc2)C(O)=O)c3C(=O)c4ccccc4C(=O)c13)N5CCN(CC5)C6CCCCC6
Name:4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid
ChEMBL: CHEMBL4556229
DrugBank: DB18052
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)(download the PDF file).
  • 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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