BioLiP

PDB

BioLiP

PDB CCD ID:

03O

Number of entries in BioLiP:

Chemical formula:

C15 H18 N6 O3

InChI:

InChI=1S/C15H18N6O3/c1-21-10(6-17-9-4-2-8(3-5-9)14(23)24)7-18-12-11(21)13(22)20-15(16)19-12/h2-5,10,17H,6-7H2,1H3,(H,23,24)(H4,16,18,19,20,22)/t10-/m0/s1

InChIKey:

OCWWMSJBVHBZEF-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CN1C(CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)O
CACTVS 3.370	CN1[C@@H](CNc2ccc(cc2)C(O)=O)CNC3=C1C(=O)NC(=N3)N
CACTVS 3.370	CN1[CH](CNc2ccc(cc2)C(O)=O)CNC3=C1C(=O)NC(=N3)N
OpenEye OEToolkits 1.7.2	CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)O
ACDLabs 12.01	O=C(O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N)C

Name:

4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid;
5-methyl tetrahydropteroic 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).