BioLiP

PDB

BioLiP

PDB CCD ID:

APS

Number of entries in BioLiP:

Chemical formula:

C8 H11 N5 O

InChI:

InChI=1S/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m0/s1

InChIKey:

MJZYTEBKXLVLMY-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[CH](O)Cn1cnc2c(N)ncnc12
CACTVS 3.341	C[C@H](O)Cn1cnc2c(N)ncnc12
OpenEye OEToolkits 1.5.0	CC(Cn1cnc2c1ncnc2N)O
OpenEye OEToolkits 1.5.0	C[C@@H](Cn1cnc2c1ncnc2N)O
ACDLabs 10.04	n1c(c2ncn(c2nc1)CC(O)C)N

Name:

9-HYDROXYPROPYLADENINE, S-ISOMER

DrugBank:

DB03000

ZINC:

ZINC000002046907

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).