BioLiP

PDB

BioLiP

PDB CCD ID:

Y19

Number of entries in BioLiP:

Chemical formula:

C12 H20 N4 O7

InChI:

InChI=1S/C12H20N4O7/c1-2-7(20)14-8-10(15-12(23)16-11(8)22)13-3-5(18)9(21)6(19)4-17/h5-6,8-9,17-19,21H,2-4H2,1H3,(H,14,20)(H2,13,15,16,22,23)/t5-,6+,8-,9-/m0/s1

InChIKey:

NPNFNBTUUJYCDD-FAYXRDSDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCC(=O)NC1C(=O)NC(=O)N=C1NCC(C(C(CO)O)O)O
ACDLabs 10.04	O=C1NC(=O)N=C(NCC(O)C(O)C(O)CO)C1NC(=O)CC
CACTVS 3.341	CCC(=O)N[CH]1C(=O)NC(=O)N=C1NC[CH](O)[CH](O)[CH](O)CO
CACTVS 3.341	CCC(=O)N[C@@H]1C(=O)NC(=O)N=C1NC[C@H](O)[C@H](O)[C@H](O)CO
OpenEye OEToolkits 1.5.0	CCC(=O)N[C@@H]1C(=O)NC(=O)N=C1NC[C@@H]([C@@H]([C@@H](CO)O)O)O

Name:

1-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-tetrahydropyrimidin-4-yl]amino}-D-ribitol

ZINC:

ZINC000016052607

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).