BioLiP

PDB

BioLiP

PDB CCD ID:

B4L

Number of entries in BioLiP:

Chemical formula:

C13 H19 N5 O

InChI:

InChI=1S/C13H19N5O/c1-17-7-3-4-9(8-17)15-13-16-10-5-6-14-11(10)12(19)18(13)2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,15,16)/t9-/m1/s1

InChIKey:

DIBDHOFCFXCFCB-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCCC(C1)NC2=Nc3cc[nH]c3C(=O)N2C
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CN1CCC[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C
CACTVS 3.385	CN1CCC[CH](C1)NC2=Nc3cc[nH]c3C(=O)N2C

Name:

3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one

ChEMBL:

CHEMBL4449886

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).