BioLiP

PDB

BioLiP

PDB CCD ID:

5DD

Number of entries in BioLiP:

Chemical formula:

C18 H24 N3 O9 P

InChI:

InChI=1S/C18H24N3O9P/c1-8-3-10-5-11-16(19-18(26)20-17(11)25)21(12(10)4-9(8)2)6-13(22)15(24)14(23)7-30-31(27,28)29/h3-4,11,13-15,22-24H,5-7H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,13+,14-,15+/m1/s1

InChIKey:

MPTDYDRCOLGCLP-BEAPCOKYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3C2)CC(C(C(COP(=O)(O)O)O)O)O
CACTVS 3.385	Cc1cc2C[CH]3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
OpenEye OEToolkits 2.0.6	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@H]3C2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
CACTVS 3.385	Cc1cc2C[C@H]3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C

Name:

[(2~{R},3~{S},4~{S})-5-[(4~{a}~{R})-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a},5-dihydropyrimido[4,5-b]quinolin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

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).