BioLiP

PDB

BioLiP

PDB CCD ID:

YO4

Number of entries in BioLiP:

Chemical formula:

C27 H32 N2 O4

InChI:

InChI=1S/C27H32N2O4/c1-16-14-20(18(3)28-22-9-7-6-8-19(22)26(31)32)24-21(15-16)23(30)17(2)25(33-24)29-12-10-27(4,5)11-13-29/h6-9,14-15,18,28H,10-13H2,1-5H3,(H,31,32)/t18-/m1/s1

InChIKey:

WTFFQZJMEWAKGP-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc2c(c(c1)[C@@H](C)Nc3ccccc3C(=O)O)OC(=C(C2=O)C)N4CCC(CC4)(C)C
OpenEye OEToolkits 2.0.7	Cc1cc2c(c(c1)C(C)Nc3ccccc3C(=O)O)OC(=C(C2=O)C)N4CCC(CC4)(C)C
CACTVS 3.385	C[C@@H](Nc1ccccc1C(O)=O)c2cc(C)cc3C(=O)C(=C(Oc23)N4CCC(C)(C)CC4)C
ACDLabs 12.01	O=C(O)c1ccccc1NC(C)c1cc(C)cc2c1OC(=C(C)C2=O)N1CCC(C)(C)CC1
CACTVS 3.385	C[CH](Nc1ccccc1C(O)=O)c2cc(C)cc3C(=O)C(=C(Oc23)N4CCC(C)(C)CC4)C

Name:

2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}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).