BioLiP

PDB

BioLiP

PDB CCD ID:

YBM

Number of entries in BioLiP:

Chemical formula:

C11 H18 N5 O5 P

InChI:

InChI=1S/C11H18N5O5P/c12-11-15-8-6(4-14-9(8)10(18)16-11)3-13-7(5-17)1-2-22(19,20)21/h4,7,13-14,17H,1-3,5H2,(H2,19,20,21)(H3,12,15,16,18)/t7-/m0/s1

InChIKey:

WDBHHLGLZFXXDD-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(c2c([nH]1)c(nc(n2)N)O)CNC(CCP(=O)(O)O)CO
CACTVS 3.385	Nc1nc(O)c2[nH]cc(CN[CH](CO)CC[P](O)(O)=O)c2n1
OpenEye OEToolkits 2.0.7	c1c(c2c([nH]1)c(nc(n2)N)O)CN[C@@H](CCP(=O)(O)O)CO
ACDLabs 12.01	O=P(O)(O)CCC(CO)NCc1c[NH]c2c(O)nc(N)nc21
CACTVS 3.385	Nc1nc(O)c2[nH]cc(CN[C@H](CO)CC[P](O)(O)=O)c2n1

Name:

[(3S)-3-{[(2-amino-4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}-4-hydroxybutyl]phosphonic acid

ChEMBL:

CHEMBL5219075

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).