BioLiP

PDB

BioLiP

PDB CCD ID:

RUM

Number of entries in BioLiP:

Chemical formula:

C17 H18 Br N5 O

InChI:

InChI=1S/C17H18BrN5O/c18-15-9-21-17(22-7-3-6-14(20)11-22)23(16(15)24)10-13-5-2-1-4-12(13)8-19/h1-2,4-5,9,14H,3,6-7,10-11,20H2/t14-/m1/s1

InChIKey:

GGCILSXUAHLDMF-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCCC(C3)N)Br)C#N
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCC[C@H](C3)N)Br)C#N
CACTVS 3.341	N[CH]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N
CACTVS 3.341	N[C@@H]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N
ACDLabs 10.04	N#Cc1ccccc1CN3C(=O)C(Br)=CN=C3N2CC(N)CCC2

Name:

2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile

ChEMBL:

CHEMBL1235761

ZINC:

ZINC000058638406

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).