BioLiP

PDB

BioLiP

PDB CCD ID:

Q6Q

Number of entries in BioLiP:

Chemical formula:

C32 H31 Cl N4 O5

InChI:

InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)/t17-,18+,19-,20+,32-

InChIKey:

DYLJVOXRWLXDIG-LWXMPVTCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)NC5(C6CC7CC(C6)CC5C7)C(O)=O
OpenEye OEToolkits 2.0.7	COc1cccc(c1c2cc(nn2c3ccnc4c3ccc(c4)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O)OC

Name:

2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic 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).