BioLiP

PDB

BioLiP

PDB CCD ID:

I8T

Number of entries in BioLiP:

Chemical formula:

C16 H14 N6 O5

InChI:

InChI=1S/C16H14N6O5/c17-16-21-12-11(14(25)22-16)18-6-10(19-12)13(24)20-9(15(26)27)5-7-1-3-8(23)4-2-7/h1-4,6,9,23H,5H2,(H,20,24)(H,26,27)(H3,17,19,21,22,25)/t9-/m0/s1

InChIKey:

BYYDVPCOJAQWPZ-VIFPVBQESA-N

SMILES:

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

Name:

(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid;
(2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-L-tyrosine

ChEMBL:

CHEMBL4789279

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).