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BioLiP

PDB CCD ID: 5VE
Number of entries in BioLiP: 2
Chemical formula: C21 H24 Cl F N6 O2
InChI: InChI=1S/C21H24ClFN6O2/c1-26-9-11-2-3-12-7-13(10-27-21(24)25)18(15(12)6-11)29-20(31)19(30)28-14-4-5-16(22)17(23)8-14/h2-6,8,13,18,26H,7,9-10H2,1H3,(H,28,30)(H,29,31)(H4,24,25,27)/t13-,18-/m1/s1
InChIKey: XFJPCFZRCFHOOP-FZKQIMNGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CNCc1ccc2c(c1)C(C(C2)CNC(=N)N)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl
CACTVS 3.385CNCc1ccc2C[C@H](CNC(N)=N)[C@@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)c2c1
CACTVS 3.385CNCc1ccc2C[CH](CNC(N)=N)[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)c2c1
OpenEye OEToolkits 2.0.4[H]/N=C(/N)\NC[C@H]1Cc2ccc(cc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC
Name:~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
ChEMBL: CHEMBL4802887
ZINC: ZINC000584905329
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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