BioLiP

PDB

BioLiP

PDB CCD ID:

40C

Number of entries in BioLiP:

Chemical formula:

C11 H17 N5 O4

InChI:

InChI=1S/C11H17N5O4/c1-7(12)4-16(6-10(18)19)9(17)5-15-3-2-8(13)14-11(15)20/h2-3,7H,4-6,12H2,1H3,(H,18,19)(H2,13,14,20)/t7-/m0/s1

InChIKey:

GYEXNWOPJJKBBV-ZETCQYMHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N(CC(=O)O)CC(N)C)CN1C=CC(=NC1=O)N
OpenEye OEToolkits 1.7.0	CC(CN(CC(=O)O)C(=O)CN1C=CC(=NC1=O)N)N
CACTVS 3.370	C[CH](N)CN(CC(O)=O)C(=O)CN1C=CC(=NC1=O)N
CACTVS 3.370	C[C@H](N)CN(CC(O)=O)C(=O)CN1C=CC(=NC1=O)N
OpenEye OEToolkits 1.7.0	C[C@@H](CN(CC(=O)O)C(=O)CN1C=CC(=NC1=O)N)N

Name:

N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine

ZINC:

ZINC000058631659

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).