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BioLiP Library

PDB CCD ID: 5VF
Number of entries in BioLiP: 2
Chemical formula: C22 H26 Cl F N8 O2
InChI: InChI=1S/C22H26ClFN8O2/c1-32(22(27)28)10-11-2-4-15-12(6-11)7-13(9-29-21(25)26)18(15)31-20(34)19(33)30-14-3-5-16(23)17(24)8-14/h2-6,8,13,18H,7,9-10H2,1H3,(H3,27,28)(H,30,33)(H,31,34)(H4,25,26,29)/t13-,18-/m1/s1
InChIKey: OYTKBBWNJUIKBM-FZKQIMNGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4[H]/N=C(/N)\NC[C@H]1Cc2cc(ccc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CN(C)/C(=N\[H])/N
OpenEye OEToolkits 2.0.4CN(Cc1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=N)N
CACTVS 3.385CN(Cc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)Cc2c1)C(N)=N
CACTVS 3.385CN(Cc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)Cc2c1)C(N)=N
Name:~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-[[carbamimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
ChEMBL: CHEMBL4802996
ZINC: ZINC000584905294
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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