BioLiP

PDB

BioLiP

PDB CCD ID:

4WR

Number of entries in BioLiP:

Chemical formula:

C7 H11 F N4 O2

InChI:

InChI=1S/C7H11FN4O2/c8-5-3-12(2-4(10)1-9)7(14)11-6(5)13/h3-4H,1-2,9-10H2,(H,11,13,14)/t4-/m1/s1

InChIKey:

ZBKWVMMCABYTAU-SCSAIBSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C1=C(C(=O)NC(=O)N1C[C@@H](CN)N)F
ACDLabs 12.01	C1(N(C=C(C(N1)=O)F)CC(N)CN)=O
CACTVS 3.385	NC[CH](N)CN1C=C(F)C(=O)NC1=O
CACTVS 3.385	NC[C@@H](N)CN1C=C(F)C(=O)NC1=O
OpenEye OEToolkits 1.9.2	C1=C(C(=O)NC(=O)N1CC(CN)N)F

Name:

1-[(2R)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione

ZINC:

ZINC000263621328

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).