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BioLiP

PDB CCD ID: BAG
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N5 O2
InChI: InChI=1S/C13H19N5O2/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9/h1-3,5-6,19H,4,7-8,14H2,(H,18,20)(H4,15,16,17)
InChIKey: YRINIXCRGISJPA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)NC(=C(N)O)CCCNC(=N)N
CACTVS 3.341N\C(O)=C(CCCNC(N)=N)/NC(=O)c1ccccc1
CACTVS 3.341NC(O)=C(CCCNC(N)=N)NC(=O)c1ccccc1
ACDLabs 10.04O=C(N/C(=C(/O)N)CCCNC(=[N@H])N)c1ccccc1
Name:N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)-2-HYDROXYVINYL]BENZAMIDE;
BENZOYL-L-ARGININE AMIDE
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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