BioLiP

PDB

BioLiP

PDB CCD ID:

BD0

Number of entries in BioLiP:

Chemical formula:

C22 H23 Cl F2 N2 O3

InChI:

InChI=1S/C22H23ClF2N2O3/c23-17-10-16(19(28)11-20(17)29)21(30)27-8-1-2-18(27)15-5-3-14(4-6-15)12-26-9-7-22(24,25)13-26/h3-6,10-11,18,28-29H,1-2,7-9,12-13H2/t18-/m1/s1

InChIKey:

MKPBMJPMGDZEOP-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2CCC(C2)(F)F)C3CCCN3C(=O)c4cc(c(cc4O)O)Cl
CACTVS 3.385	Oc1cc(O)c(cc1Cl)C(=O)N2CCC[C@@H]2c3ccc(CN4CCC(F)(F)C4)cc3
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2CCC(C2)(F)F)[C@H]3CCCN3C(=O)c4cc(c(cc4O)O)Cl
CACTVS 3.385	Oc1cc(O)c(cc1Cl)C(=O)N2CCC[CH]2c3ccc(CN4CCC(F)(F)C4)cc3

Name:

[(2~{R})-2-[4-[[3,3-bis(fluoranyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]-[5-chloranyl-2,4-bis(oxidanyl)phenyl]methanone;
1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]benzyl}-3,3-difluoropyrrolidinium

ZINC:

ZINC000036966117

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).