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BioLiP

PDB CCD ID: 4OL
Number of entries in BioLiP: 27
Chemical formula: C34 H38 N8 O12
InChI: InChI=1S/C34H38N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-16,51-54H,1-2,7-8,17-22H2,(H,35,47)(H,36,48)
InChIKey: KUWKQASGHNTJAT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(=O)(C=1N(C(C=CC=1)=O)O)NCCCN(C(C2=CC=CC(=O)N2O)=O)CCCCN(C(=O)C=3N(C(C=CC=3)=O)O)CCCNC(=O)C4=CC=CC(N4O)=O
CACTVS 3.385ON1C(=O)C=CC=C1C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O
OpenEye OEToolkits 1.9.2C1=CC(=O)N(C(=C1)C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O)O
Name:N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo-1,6-dihydropyridine-2-carboxamide]
ChEMBL: CHEMBL264485
ZINC: ZINC000095607940
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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