BioLiP

PDB

BioLiP

PDB CCD ID:

YB9

Number of entries in BioLiP:

Chemical formula:

C6 H15 N2 O7 P

InChI:

InChI=1S/C6H15N2O7P/c7-6(11)8-2-1-4(9)5(10)3-15-16(12,13)14/h4-5,9-10H,1-3H2,(H3,7,8,11)(H2,12,13,14)/t4-,5-/m0/s1

InChIKey:

QCWIKWZHQRZZSF-WHFBIAKZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)NCC[C@H](O)[C@@H](O)CO[P](O)(O)=O
ACDLabs 12.01	O=P(O)(O)OCC(O)C(O)CCNC(N)=O
OpenEye OEToolkits 2.0.7	C(CNC(=O)N)C(C(COP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.7	C(CNC(=O)N)[C@@H]([C@H](COP(=O)(O)O)O)O
CACTVS 3.385	NC(=O)NCC[CH](O)[CH](O)CO[P](O)(O)=O

Name:

1-carbamamido-1,2-dideoxy-5-O-phosphono-L-threo-pentitol

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).