SEQ2FUN

BioLiP

PDB CCD ID: NYC
Number of entries in BioLiP: 0
Chemical formula: C17 H18 N4 O4
InChI: InChI=1S/C17H18N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-7,9,15,19,22H,8,18H2,1H3,(H,23,24)/b13-6-/t9-,15+/m1/s1
InChIKey: COQNVMWLDCUFMG-HNGJRXCUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](O)[CH](N)C1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
CACTVS 3.341C[C@@H](O)[C@H](N)C1=N\C(=C/c2c[nH]c3ccccc23)C(=O)N1CC(O)=O
ACDLabs 10.04O=C1N(C(=N/C1=C\c3c2ccccc2nc3)C(N)C(O)C)CC(=O)O
OpenEye OEToolkits 1.5.0CC(C(C1=NC(=Cc2c[nH]c3c2cccc3)C(=O)N1CC(=O)O)N)O
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C1=N/C(=C\c2c[nH]c3c2cccc3)/C(=O)N1CC(=O)O)N)O
Name:[(4E)-2-[(1R,2S)-1-AMINO-2-HYDROXYPROPYL]-4-(1H-INDOL-3-YLMETHYLENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
DrugBank: DB03914
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).