BioLiP

PDB

BioLiP

PDB CCD ID:

1IH

Number of entries in BioLiP:

Chemical formula:

C10 H15 N6 O5 P

InChI:

InChI=1S/C10H15N6O5P/c11-8-7-9(14-4-13-8)16(5-15-7)2-1-12-6(10(17)18)3-22(19,20)21/h4-6,12H,1-3H2,(H,17,18)(H2,11,13,14)(H2,19,20,21)/t6-/m1/s1

InChIKey:

RZABPFHILMTNTM-ZCFIWIBFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(CCN[CH](C[P](O)(O)=O)C(O)=O)cnc12
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)CCNC(CP(=O)(O)O)C(=O)O)N
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)CCN[C@H](CP(=O)(O)O)C(=O)O)N
CACTVS 3.385	Nc1ncnc2n(CCN[C@H](C[P](O)(O)=O)C(O)=O)cnc12

Name:

(S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid

ChEMBL:

CHEMBL4848361

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).