BioLiP

PDB

BioLiP

PDB CCD ID:

XDA

Number of entries in BioLiP:

Chemical formula:

C20 H28 N3 O8 P

InChI:

InChI=1S/C20H28N3O8P/c1-23(2)19(25)16-5-3-4-6-17(16)22-20(26)30-13-14-7-9-15(10-8-14)18(24)21-11-12-31-32(27,28)29/h4,6-10,16-17H,3,5,11-13H2,1-2H3,(H,21,24)(H,22,26)(H2,27,28,29)/t16-,17+/m0/s1

InChIKey:

MBWSSOJOAZHENI-DLBZAZTESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)[CH]1CCC=C[CH]1NC(=O)OCc2ccc(cc2)C(=O)NCCO[P](O)(O)=O
OpenEye OEToolkits 1.7.6	CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc2ccc(cc2)C(=O)NCCOP(=O)(O)O
OpenEye OEToolkits 1.7.6	CN(C)C(=O)C1CCC=CC1NC(=O)OCc2ccc(cc2)C(=O)NCCOP(=O)(O)O
ACDLabs 12.01	O=P(O)(O)OCCNC(=O)c1ccc(cc1)COC(=O)NC2C=CCCC2C(=O)N(C)C
CACTVS 3.385	CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc2ccc(cc2)C(=O)NCCO[P](O)(O)=O

Name:

4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate

ZINC:

ZINC000098209607

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).