BioLiP

PDB

BioLiP

PDB CCD ID:

NOC

Number of entries in BioLiP:

Chemical formula:

C11 H15 N5 O3

InChI:

InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6+,8-,9-/m0/s1

InChIKey:

UGRNVLGKAGREKS-FAYXRDSDSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](CO)[C@H](O)[C@H]3O
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3C[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3CC(C(C3O)O)CO)N
ACDLabs 10.04	n1c(c2ncn(c2nc1)C3CC(CO)C(O)C3O)N
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@@H]3CC([C@@H]([C@H]3O)O)CO)N

Name:

3-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-CYCLOPENTANE-1,2-DIOL;
NEPLANOCIN

ZINC:

ZINC000058638705

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).