BioLiP

PDB

BioLiP

PDB CCD ID:

S6C

Number of entries in BioLiP:

Chemical formula:

C12 H15 N5 O2

InChI:

InChI=1S/C12H15N5O2/c18-9(19)4-8-2-1-3-17(5-8)12-10-11(14-6-13-10)15-7-16-12/h6-8H,1-5H2,(H,18,19)(H,13,14,15,16)/t8-/m0/s1

InChIKey:

OHVACHOAZRWEJX-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C[CH]1CCCN(C1)c2ncnc3nc[nH]c23
ACDLabs 12.01	O=C(O)CC1CCCN(C1)c1ncnc2nc[NH]c12
OpenEye OEToolkits 2.0.7	c1[nH]c2c(n1)ncnc2N3CCCC(C3)CC(=O)O
OpenEye OEToolkits 2.0.7	c1[nH]c2c(n1)ncnc2N3CCC[C@H](C3)CC(=O)O
CACTVS 3.385	OC(=O)C[C@@H]1CCCN(C1)c2ncnc3nc[nH]c23

Name:

[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic 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).