BioLiP

PDB

BioLiP

PDB CCD ID:

PTC

Number of entries in BioLiP:

Chemical formula:

C12 H14 N O7 P

InChI:

InChI=1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1

InChIKey:

GIIUHKRUTUSHAB-IVZWLZJFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CNC(=O)C1C(C1C(=O)O)c2ccc(cc2)OP(=O)(O)O
OpenEye OEToolkits 1.7.0	CNC(=O)[C@@H]1[C@@H]([C@H]1C(=O)O)c2ccc(cc2)OP(=O)(O)O
CACTVS 3.370	CNC(=O)[CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(O)=O
ACDLabs 12.01	O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)O
CACTVS 3.370	CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc2)C(O)=O

Name:

2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPANECARBOXYLIC 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).