BioLiP

PDB

BioLiP

PDB CCD ID:

AP4

Number of entries in BioLiP:

Chemical formula:

C8 H9 N5 O3

InChI:

InChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/t3-/m1/s1

InChIKey:

XAZOBOCYEGBXHD-GSVOUGTGSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC1=NC2=C(N3[CH](CN2)COC3=O)C(=O)N1
ACDLabs 10.04	O=C1C3=C(N=C(N)N1)NCC2N3C(=O)OC2
OpenEye OEToolkits 1.5.0	C1C2COC(=O)N2C3=C(N1)N=C(NC3=O)N
OpenEye OEToolkits 1.5.0	C1[C@@H]2COC(=O)N2C3=C(N1)N=C(NC3=O)N
CACTVS 3.341	NC1=NC2=C(N3[C@H](CN2)COC3=O)C(=O)N1

Name:

7-AMINO-3,3A,4,5-TETRAHYDRO-8H-2-OXA-5,6,8,9B-TETRAAZA-CYCLOPENTA[A]NAPHTHALENE-1,9-DIONE;
5,6-CYCLIC-TETRAHYDROPTERIDINE

DrugBank:

DB03332

ZINC:

ZINC000012503472

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).