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BioLiP

PDB CCD ID: 8M4
Number of entries in BioLiP: 3
Chemical formula: C27 H29 N3 O4
InChI: InChI=1S/C27H29N3O4/c1-34-22-13-11-20(12-14-22)28-25-17-19(27(32)33)10-15-23(25)30-26(31)24-9-5-8-21(29-24)16-18-6-3-2-4-7-18/h5,8-15,17-18,28H,2-4,6-7,16H2,1H3,(H,30,31)(H,32,33)
InChIKey: HKIXXPHCIIDZPF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)Nc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O
CACTVS 3.385COc1ccc(Nc2cc(ccc2NC(=O)c3cccc(CC4CCCCC4)n3)C(O)=O)cc1
ACDLabs 12.01c4(CC1CCCCC1)cccc(C(Nc2ccc(C(O)=O)cc2Nc3ccc(cc3)OC)=O)n4
Name:4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-methoxyphenyl)amino]benzoic acid
ZINC: ZINC000621476080
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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