BioLiP

PDB

BioLiP

PDB CCD ID:

AQ3

Number of entries in BioLiP:

Chemical formula:

C17 H22 N3 O8 P

InChI:

InChI=1S/C17H22N3O8P/c1-10-16(22)12(11(6-18-10)9-28-29(25,26)27)7-19-14(17(23)24)8-20-13-4-2-3-5-15(13)21/h2-6,14,19-22H,7-9H2,1H3,(H,23,24)(H2,25,26,27)/t14-/m1/s1

InChIKey:

SQQFVNZWYFZVSY-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CNc2ccccc2O)C(=O)O)O
OpenEye OEToolkits 1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CNc2ccccc2O)C(=O)O)O
CACTVS 3.370	Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CNc2ccccc2O)C(O)=O)c1O
ACDLabs 12.01	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CNc2ccccc2O
CACTVS 3.370	Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CNc2ccccc2O)C(O)=O)c1O

Name:

N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-D-alanine

ZINC:

ZINC000098208669

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).