BioLiP

PDB

BioLiP

PDB CCD ID:

XB9

Number of entries in BioLiP:

Chemical formula:

C6 H13 N2 O7 P

InChI:

InChI=1S/C6H13N2O7P/c7-6(10)8-5-1-3(9)4(15-5)2-14-16(11,12)13/h3-5,9H,1-2H2,(H3,7,8,10)(H2,11,12,13)/t3-,4+,5+/m0/s1

InChIKey:

HSXUVWHNWPQKRN-VPENINKCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1C(C(OC1NC(=O)N)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@H](O[C@H]1NC(=O)N)COP(=O)(O)O)O
CACTVS 3.385	NC(=O)N[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1
CACTVS 3.385	NC(=O)N[C@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1
ACDLabs 12.01	OC1CC(NC(=O)N)OC1COP(=O)(O)O

Name:

N-carbamoyl-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine

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).