BioLiP

PDB

BioLiP

PDB CCD ID:

POI

Number of entries in BioLiP:

Chemical formula:

C15 H24 N3 O8 P

InChI:

InChI=1S/C15H24N3O8P/c1-9-14(20)12(11(6-17-9)8-26-27(23,24)25)7-16-5-3-4-13(15(21)22)18-10(2)19/h6,13,16,20H,3-5,7-8H2,1-2H3,(H,18,19)(H,21,22)(H2,23,24,25)/t13-/m0/s1

InChIKey:

QIZZUQLTAZUUFQ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCC(C(=O)O)NC(=O)C)O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNCCC[C@@H](C(=O)O)NC(=O)C)O
CACTVS 3.341	CC(=O)N[CH](CCCNCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
ACDLabs 10.04	O=C(O)C(NC(=O)C)CCCNCc1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.341	CC(=O)N[C@@H](CCCNCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O

Name:

N~2~-ACETYL-N~5~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-ORNITHINE

ZINC:

ZINC000016051622

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).