BioLiP

PDB

BioLiP

PDB CCD ID:

K7K

Number of entries in BioLiP:

Chemical formula:

C19 H26 N3 O6 P

InChI:

InChI=1S/C19H26N3O6P/c1-2-3-4-5-12-29(26,27-13-14(20)19(24)25)28-16-9-7-11-22-18(16)17-15(23)8-6-10-21-17/h6-11,14,23H,2-5,12-13,20H2,1H3,(H,24,25)/t14-,29-/m0/s1

InChIKey:

XBHSCEFLQPYSRV-MMEWPQADSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCC[P](=O)(OC[CH](N)C(O)=O)Oc1cccnc1c2ncccc2O
OpenEye OEToolkits 2.0.7	CCCCCC[P@](=O)(OC[C@@H](C(=O)O)N)Oc1cccnc1c2c(cccn2)O
CACTVS 3.385	CCCCCC[P@](=O)(OC[C@H](N)C(O)=O)Oc1cccnc1c2ncccc2O
OpenEye OEToolkits 2.0.7	CCCCCCP(=O)(OCC(C(=O)O)N)Oc1cccnc1c2c(cccn2)O

Name:

2-azanyl-3-[hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphoryl]oxy-propanal

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).