BioLiP

PDB

BioLiP

PDB CCD ID:

7AP

Number of entries in BioLiP:

Chemical formula:

C9 H12 N6 O2

InChI:

InChI=1S/C9H12N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h2-3,6,16-17H,1H3,(H4,10,11,12,14,15)/t3-,6+/m0/s1

InChIKey:

ADPRPNXHOYFHIT-BBIVZNJYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n1c2c(ncc1C(O)C(O)C)nc(nc2N)N
OpenEye OEToolkits 1.5.0	C[C@@H]([C@H](c1cnc2c(n1)c(nc(n2)N)N)O)O
CACTVS 3.341	C[C@H](O)[C@@H](O)c1cnc2nc(N)nc(N)c2n1
CACTVS 3.341	C[CH](O)[CH](O)c1cnc2nc(N)nc(N)c2n1
OpenEye OEToolkits 1.5.0	CC(C(c1cnc2c(n1)c(nc(n2)N)N)O)O

Name:

(1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL;
4-AMINOBIOPTERIN

ZINC:

ZINC000038792040

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).