BioLiP

PDB

BioLiP

PDB CCD ID:

Q0P

Number of entries in BioLiP:

Chemical formula:

C18 H20 N3 O8 P

InChI:

InChI=1S/C18H20N3O8P/c1-10-17(23)13(11(7-20-10)9-29-30(26,27)28)8-21-15(18(24)25)6-16(22)12-4-2-3-5-14(12)19/h2-5,7-8,15,23H,6,9,19H2,1H3,(H,24,25)(H2,26,27,28)/b21-8+/t15-/m0/s1

InChIKey:

PUWQXAONJQUTHM-SJTXTDJHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC(=O)c2ccccc2N)C(=O)O)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CC(=O)c2ccccc2N)C(O)=O)c1O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CC(=O)c2ccccc2N)C(=O)O)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CC(=O)c2ccccc2N)C(O)=O)c1O
ACDLabs 12.01	C(/c1c(c(C)ncc1COP(O)(O)=O)O)=N\C(CC(c2ccccc2N)=O)C(O)=O

Name:

(2S)-4-(2-aminophenyl)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxobutanoic acid

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).