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BioLiP

PDB CCD ID: 3VJ
Number of entries in BioLiP: 2
Chemical formula: C22 H23 Cl2 N3 O4
InChI: InChI=1S/C22H23Cl2N3O4/c1-22(2,14-9-15(23)11-16(24)10-14)20(29)17-8-13(4-5-18(17)31-3)21(30)27-12-19(28)26-7-6-25/h4-6,8-11,25H,7,12H2,1-3H3,(H,26,28)(H,27,30)/b25-6-
InChIKey: BXGGHAHXZXWBGP-HGBQSQDTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCC(=O)NCC=N
ACDLabs 12.01Clc1cc(cc(Cl)c1)C(C(=O)c2cc(C(=O)NCC(=O)NCC=[N@H])ccc2OC)(C)C
OpenEye OEToolkits 1.9.2[H]/N=C\CNC(=O)CNC(=O)c1ccc(c(c1)C(=O)C(C)(C)c2cc(cc(c2)Cl)Cl)OC
OpenEye OEToolkits 1.9.2CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCC(=O)NCC=N
Name:3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
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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