BioLiP

PDB

BioLiP

PDB CCD ID:

8Q4

Number of entries in BioLiP:

Chemical formula:

C20 H21 Cl N2 O4

InChI:

InChI=1S/C20H21ClN2O4/c1-12(2)13-6-5-7-14(10-13)20(3,4)23-18(24)22-15-8-9-16(21)17(11-15)27-19(25)26/h5-11H,1H2,2-4H3,(H,25,26)(H2,22,23,24)

InChIKey:

DQRVHKKBVNLGIY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(OC(O)=O)c2
OpenEye OEToolkits 2.0.6	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)OC(=O)O)Cl
ACDLabs 12.01	CC(c1cccc(\C(=C)C)c1)(C)NC(=O)Nc2cc(OC(=O)O)c(cc2)Cl

Name:

2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl hydrogen carbonate

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).