BioLiP

PDB

BioLiP

PDB CCD ID:

KE4

Number of entries in BioLiP:

Chemical formula:

C13 H22 N3 O7 P

InChI:

InChI=1S/C13H22N3O7P/c1-8-13(19)11(6-16-10(4-14)2-3-12(17)18)9(5-15-8)7-23-24(20,21)22/h5,10,16,19H,2-4,6-7,14H2,1H3,(H,17,18)(H2,20,21,22)/t10-/m1/s1

InChIKey:

WQZRTAINNZJAQI-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCC(=O)O)CN)O
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CN)CCC(O)=O)c1O
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CN)CCC(O)=O)c1O
ACDLabs 10.04	O=C(O)CCC(NCc1c(cnc(c1O)C)COP(=O)(O)O)CN

Name:

(4R)-5-AMINO-4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID

ZINC:

ZINC000038792054

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).