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BioLiP

PDB CCD ID: EV4
Number of entries in BioLiP: 1
Chemical formula: C18 H25 Cl N4 O
InChI: InChI=1S/C18H25ClN4O/c1-22(14-6-3-2-4-7-14)17(24)8-5-11-23-16-10-9-13(19)12-15(16)21-18(23)20/h9-10,12,14H,2-8,11H2,1H3,(H2,20,21)
InChIKey: UIWHCBCBZBYNDS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN(C1CCCCC1)C(=O)CCCn2c3ccc(cc3nc2N)Cl
ACDLabs 12.01Clc1cc2nc(N)n(c2cc1)CCCC(=O)N(C3CCCCC3)C
CACTVS 3.370CN(C1CCCCC1)C(=O)CCCn2c(N)nc3cc(Cl)ccc23
Name:4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide
ChEMBL: CHEMBL1221977
ZINC: ZINC000058592072
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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