BioLiP

PDB

BioLiP

PDB CCD ID:

HEI

Number of entries in BioLiP:

Chemical formula:

C21 H29 N5 O4

InChI:

InChI=1S/C21H29N5O4/c1-2-15-18(19(22)25-21(23)24-15)30-13-5-12-29-17-7-4-3-6-16(17)26-10-8-14(9-11-26)20(27)28/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,27,28)(H4,22,23,24,25)

InChIKey:

NPVGDVKBVUITFR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCc1nc(N)nc(N)c1OCCCOc1ccccc1N1CCC(CC1)C(=O)O
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2N3CCC(CC3)C(=O)O
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCOc2ccccc2N3CCC(CC3)C(O)=O

Name:

1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)piperidine-4-carboxylic acid

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).