BioLiP

PDB

BioLiP

PDB CCD ID:

NSF

Number of entries in BioLiP:

Chemical formula:

C12 H15 I N4 O6

InChI:

InChI=1S/C12H15IN4O6/c13-6-1-16(12(22)15-11(6)21)2-9(18)17(3-10(19)20)8-5-23-4-7(8)14/h1,7-8H,2-5,14H2,(H,19,20)(H,15,21,22)/t7-,8-/m0/s1

InChIKey:

ZIWCTTLPOMQDJH-YUMQZZPRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@H](CO1)N(CC(=O)O)C(=O)CN2C=C(C(=O)NC2=O)I)N
CACTVS 3.385	N[CH]1COC[CH]1N(CC(O)=O)C(=O)CN2C=C(I)C(=O)NC2=O
OpenEye OEToolkits 2.0.7	C1C(C(CO1)N(CC(=O)O)C(=O)CN2C=C(C(=O)NC2=O)I)N
ACDLabs 12.01	OC(=O)CN(C1COCC1N)C(=O)CN1C=C(I)C(=O)NC1=O
CACTVS 3.385	N[C@H]1COC[C@@H]1N(CC(O)=O)C(=O)CN2C=C(I)C(=O)NC2=O

Name:

N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine

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).