BioLiP

PDB

BioLiP

PDB CCD ID:

CMU

Number of entries in BioLiP:

Chemical formula:

C9 H11 Cl N4 O2

InChI:

InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)/b11-6-

InChIKey:

QQHMKNYGKVVGCZ-WDZFZDKYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]/N=C\1/CCCN1CC2=C(C(=O)NC(=O)N2)Cl
ACDLabs 10.04	ClC1=C(NC(=O)NC1=O)CN2C(=[N@H])CCC2
OpenEye OEToolkits 1.5.0	[H]N=C1CCCN1CC2=C(C(=O)NC(=O)N2)Cl
CACTVS 3.341	ClC1=C(CN2CCCC2=N)NC(=O)NC1=O

Name:

5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL;
5-CHLORO-6-[(2-IMINOPYRROLIDIN-1-YL)METHYL]PYRIMIDINE-2,4(1H,3H)-DIONE

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).