BioLiP

PDB

BioLiP

PDB CCD ID:

WVG

Number of entries in BioLiP:

Chemical formula:

C14 H18 N4 O2

InChI:

InChI=1S/C14H18N4O2/c19-12(20)4-3-10-2-1-7-18(8-10)14-11-5-6-15-13(11)16-9-17-14/h5-6,9-10H,1-4,7-8H2,(H,19,20)(H,15,16,17)/t10-/m1/s1

InChIKey:

ADFCTPSWZLLXQI-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N3CCCC(C3)CCC(=O)O
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)CCC(=O)O
CACTVS 3.385	OC(=O)CC[CH]1CCCN(C1)c2ncnc3[nH]ccc23
ACDLabs 12.01	c21c(ncc1)ncnc2N3CCCC(CCC(O)=O)C3
CACTVS 3.385	OC(=O)CC[C@H]1CCCN(C1)c2ncnc3[nH]ccc23

Name:

3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-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).