BioLiP

PDB

BioLiP

PDB CCD ID:

S4F

Number of entries in BioLiP:

Chemical formula:

C12 H17 Cl N4 O2

InChI:

InChI=1S/C12H17ClN4O2/c13-10-11(14)15-7-16-12(10)17-5-1-2-8(6-17)3-4-9(18)19/h7-8H,1-6H2,(H,18,19)(H2,14,15,16)/t8-/m1/s1

InChIKey:

JURSYTNKCJMCTM-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1nc(c(c(n1)N2CCCC(C2)CCC(=O)O)Cl)N
OpenEye OEToolkits 2.0.7	c1nc(c(c(n1)N2CCC[C@@H](C2)CCC(=O)O)Cl)N
ACDLabs 12.01	O=C(O)CCC1CCCN(C1)c1ncnc(N)c1Cl
CACTVS 3.385	Nc1ncnc(N2CCC[C@H](CCC(O)=O)C2)c1Cl
CACTVS 3.385	Nc1ncnc(N2CCC[CH](CCC(O)=O)C2)c1Cl

Name:

3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic 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).