BioLiP

PDB

BioLiP

PDB CCD ID:

LF2

Number of entries in BioLiP:

Chemical formula:

C22 H21 Br Cl N O3

InChI:

InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1

InChIKey:

UXIVWMINNPGARX-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)C(C(=O)O)OC(C)(C)C
OpenEye OEToolkits 1.7.6	Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)[C@@H](C(=O)O)OC(C)(C)C
ACDLabs 12.01	O=C(O)C(OC(C)(C)C)c1c(c2cc(Br)ccc2nc1C)c3ccc(Cl)cc3
CACTVS 3.370	Cc1nc2ccc(Br)cc2c(c3ccc(Cl)cc3)c1[C@H](OC(C)(C)C)C(O)=O
CACTVS 3.370	Cc1nc2ccc(Br)cc2c(c3ccc(Cl)cc3)c1[CH](OC(C)(C)C)C(O)=O

Name:

(2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid

ChEMBL:

CHEMBL3259895

ZINC:

ZINC000098209106

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).