BioLiP

PDB

BioLiP

PDB CCD ID:

S5O

Number of entries in BioLiP:

Chemical formula:

C14 H17 N5 O2

InChI:

InChI=1S/C14H17N5O2/c20-14(21)10-3-8-1-2-9(10)5-19(4-8)13-11-12(16-6-15-11)17-7-18-13/h6-10H,1-5H2,(H,20,21)(H,15,16,17,18)/t8-,9-,10-/m1/s1

InChIKey:

QXWCPCWNFDNBBL-OPRDCNLKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH]1C[CH]2CC[CH]1CN(C2)c3ncnc4nc[nH]c34
CACTVS 3.385	OC(=O)[C@@H]1C[C@H]2CC[C@@H]1CN(C2)c3ncnc4nc[nH]c34
OpenEye OEToolkits 2.0.7	c1[nH]c2c(n1)ncnc2N3C[C@@H]4CC[C@H](C3)[C@@H](C4)C(=O)O
ACDLabs 12.01	O=C(O)C1CC2CCC1CN(C2)c1ncnc2nc[NH]c21
OpenEye OEToolkits 2.0.7	c1[nH]c2c(n1)ncnc2N3CC4CCC(C3)C(C4)C(=O)O

Name:

(1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-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).