SEQ2FUN

BioLiP

PDB CCD ID: 4PP
Number of entries in BioLiP: 3
Chemical formula: C23 H24 N4 O2
InChI: InChI=1S/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/t21-/m0/s1
InChIKey: FJEAIYBDDQAFGU-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=N)c1cccc(c1)c2cccc(c2)[C@H](CCCNc3ccncc3)C(O)=O
ACDLabs 10.04O=C(O)C(c2cccc(c1cc(C(=[N@H])N)ccc1)c2)CCCNc3ccncc3
OpenEye OEToolkits 1.5.0c1cc(cc(c1)[C@H](CCCNc2ccncc2)C(=O)O)c3cccc(c3)C(=N)N
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(CCCNc2ccncc2)C(=O)O)c3cccc(c3)C(=N)N
CACTVS 3.341NC(=N)c1cccc(c1)c2cccc(c2)[CH](CCCNc3ccncc3)C(O)=O
Name:(2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOIC ACID
ChEMBL: CHEMBL105532
ZINC: ZINC000003815585
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).