BioLiP

PDB

BioLiP

PDB CCD ID:

WAQ

Number of entries in BioLiP:

Chemical formula:

C17 H24 N5 O10 P

InChI:

InChI=1S/C17H24N5O10P/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(27)13(26)9(31-17)6-30-33(28,29)32-11(25)5-3-1-2-4-10(23)24/h7-9,13-14,17,26-27H,1-6H2,(H,23,24)(H,28,29)(H2,18,19,20)/t9-,13-,14-,17-/m1/s1

InChIKey:

CPQFOEZUJPOPAM-KRQFVHPKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CCCCCC(=O)O)O)O)N
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCCCCC(=O)O)O)O)N

Name:

PIMELOYL-AMP

ZINC:

ZINC000584905729

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).