BioLiP

PDB

BioLiP

PDB CCD ID:

IF4

Number of entries in BioLiP:

Chemical formula:

C15 H12 N6 O4

InChI:

InChI=1S/C15H12N6O4/c16-15-20-11-10(13(23)21-15)17-6-8(18-11)12(22)19-9(14(24)25)7-4-2-1-3-5-7/h1-6,9H,(H,19,22)(H,24,25)(H3,16,18,20,21,23)/t9-/m0/s1

InChIKey:

CKTFFRDVMHUKQB-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@H](C(O)=O)c3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[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](C(O)=O)c3ccccc3

Name:

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

ChEMBL:

CHEMBL4784707

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).