BioLiP

PDB

BioLiP

PDB CCD ID:

IFQ

Number of entries in BioLiP:

Chemical formula:

C17 H16 N6 O4

InChI:

InChI=1S/C17H16N6O4/c18-17-22-13-12(15(25)23-17)19-8-11(20-13)14(24)21-10(16(26)27)7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,21,24)(H,26,27)(H3,18,20,22,23,25)/t10-/m0/s1

InChIKey:

CHPGDIWMRACXGP-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC[C@@H](C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N
CACTVS 3.385	NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](CCc3ccccc3)C(O)=O
CACTVS 3.385	NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@@H](CCc3ccccc3)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCC(C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N

Name:

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

ChEMBL:

CHEMBL4789697

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).