BioLiP

PDB

BioLiP

PDB CCD ID:

IEZ

Number of entries in BioLiP:

Chemical formula:

C16 H13 F N6 O4

InChI:

InChI=1S/C16H13FN6O4/c17-8-3-1-7(2-4-8)5-9(15(26)27)21-13(24)10-6-19-11-12(20-10)22-16(18)23-14(11)25/h1-4,6,9H,5H2,(H,21,24)(H,26,27)(H3,18,20,22,23,25)/t9-/m0/s1

InChIKey:

AGGHEPSDSCKUEM-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@@H](Cc3ccc(F)cc3)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C[C@@H](C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N)F
CACTVS 3.385	NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](Cc3ccc(F)cc3)C(O)=O

Name:

(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-(4-fluorophenyl)propanoic acid;
(S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-3-(4-fluorophenyl)propanoic acid

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).