BioLiP

PDB

BioLiP

PDB CCD ID:

A1ER2

Number of entries in BioLiP:

Chemical formula:

C22 H22 Cl N3 O6

InChI:

InChI=1S/C22H22ClN3O6/c1-2-13-11-14(21(30)25-10-9-24-18(27)7-8-19(28)29)12-16(23)20(13)26-17-6-4-3-5-15(17)22(31)32/h3-8,11-12,26H,2,9-10H2,1H3,(H,24,27)(H,25,30)(H,28,29)(H,31,32)/b8-7+

InChIKey:

WWXZWJCMHLKBNT-BQYQJAHWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1cc(cc(Cl)c1Nc2ccccc2C(O)=O)C(=O)NCCNC(=O)\C=C\C(O)=O
OpenEye OEToolkits 2.0.7	CCc1cc(cc(c1Nc2ccccc2C(=O)O)Cl)C(=O)NCCNC(=O)C=CC(=O)O
CACTVS 3.385	CCc1cc(cc(Cl)c1Nc2ccccc2C(O)=O)C(=O)NCCNC(=O)C=CC(O)=O
OpenEye OEToolkits 2.0.7	CCc1cc(cc(c1Nc2ccccc2C(=O)O)Cl)C(=O)NCCNC(=O)/C=C/C(=O)O

Name:

2-[[2-chloranyl-6-ethyl-4-[2-[[(E)-4-oxidanyl-4-oxidanylidene-but-2-enoyl]amino]ethylcarbamoyl]phenyl]amino]benzoic 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).