SEQ2FUN

BioLiP

PDB CCD ID: CRG
Number of entries in BioLiP: 0
Chemical formula: C12 H15 N5 O4
InChI: InChI=1S/C12H15N5O4/c1-6(18)10(13)11-16-8(2-7-3-14-5-15-7)12(21)17(11)4-9(19)20/h2-3,5-6,10,18H,4,13H2,1H3,(H,14,15)(H,19,20)/b8-2-/t6-,10+/m1/s1
InChIKey: DNKOENNEBPQUKF-GGQHHNJVSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ncnc2
OpenEye OEToolkits 1.5.0CC(C(C1=NC(=Cc2c[nH]cn2)C(=O)N1CC(=O)O)N)O
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C1=N/C(=C\c2c[nH]cn2)/C(=O)N1CC(=O)O)N)O
CACTVS 3.341C[C@@H](O)[C@H](N)C1=N\C(=C/c2c[nH]cn2)C(=O)N1CC(O)=O
CACTVS 3.341C[CH](O)[CH](N)C1=NC(=Cc2c[nH]cn2)C(=O)N1CC(O)=O
Name:[2-(1-AMINO-2-HYDROXY-PROPYL)-4-(3H-IMIDAZOL-4-YLMETHYLENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID
ZINC: ZINC000035263957
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).