BioLiP

PDB

BioLiP

PDB CCD ID:

CBA

Number of entries in BioLiP:

Chemical formula:

C12 H17 N2 O11 P

InChI:

InChI=1S/C12H17N2O11P/c1-5-8(15)7(6(2-13-5)4-25-26(22,23)24)3-14-12(21,11(19)20)9(16)10(17)18/h2,9,14-16,21H,3-4H2,1H3,(H,17,18)(H,19,20)(H2,22,23,24)/t9-,12+/m0/s1

InChIKey:

SMJZVFGOJYUMBO-JOYOIKCWSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CN[C](O)([CH](O)C(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@]([C@H](C(=O)O)O)(C(=O)O)O)O
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](O)([C@@H](O)C(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C(C(=O)O)O)(C(=O)O)O)O
ACDLabs 10.04	O=C(O)C(O)C(O)(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O

Name:

N-PYRIDOXYL-2,3-DIHYDROXYASPARTIC ACID-5-MONOPHOSPHATE

ZINC:

ZINC000015604329

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).