BioLiP

PDB

BioLiP

PDB CCD ID:

A1D6Z

Number of entries in BioLiP:

Chemical formula:

C27 H34 F2 N6 O7 S

InChI:

InChI=1S/C27H34F2N6O7S/c1-3-43(40,41)35-12-8-17(9-13-35)31-27(39)25-20(15-30-33-25)32-26(38)23-19(28)5-4-18(24(23)29)16-6-10-34(11-7-16)21(36)14-22(37)42-2/h4-5,15-17H,3,6-14H2,1-2H3,(H,30,33)(H,31,39)(H,32,38)

InChIKey:

OBMZZZLLLARKHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)N1CCC(CC1)NC(=O)c2n[nH]cc2NC(=O)c3c(F)ccc(C4CCN(CC4)C(=O)CC(=O)OC)c3F
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)N1CCC(CC1)NC(=O)c2c(c[nH]n2)NC(=O)c3c(ccc(c3F)C4CCN(CC4)C(=O)CC(=O)OC)F

Name:

methyl 3-[4-[3-[[3-[(1-ethylsulfonylpiperidin-4-yl)carbamoyl]-1~{H}-pyrazol-4-yl]carbamoyl]-2,4-bis(fluoranyl)phenyl]piperidin-1-yl]-3-oxidanylidene-propanoate

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).