BioLiP

PDB

BioLiP

PDB CCD ID:

A1IV1

Number of entries in BioLiP:

Chemical formula:

C28 H31 Cl F N3 O4 S2

InChI:

InChI=1S/C28H31ClFN3O4S2/c1-28(20-14-16-32(17-15-20)27-13-8-21(29)18-25(27)30)19-33(26-7-5-4-6-24(26)28)39(36,37)23-11-9-22(10-12-23)38(34,35)31(2)3/h4-13,18,20H,14-17,19H2,1-3H3/t28-/m1/s1

InChIKey:

JFSNLYLCRUYJAP-MUUNZHRXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2C[C](C)(C3CCN(CC3)c4ccc(Cl)cc4F)c5ccccc25
OpenEye OEToolkits 2.0.7	CC1(CN(c2c1cccc2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(C)C)C4CCN(CC4)c5ccc(cc5F)Cl
CACTVS 3.385	CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2C[C@](C)(C3CCN(CC3)c4ccc(Cl)cc4F)c5ccccc25
OpenEye OEToolkits 2.0.7	C[C@@]1(CN(c2c1cccc2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(C)C)C4CCN(CC4)c5ccc(cc5F)Cl

Name:

4-[[(3R)-3-[1-(4-chloranyl-2-fluoranyl-phenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethyl-benzenesulfonamide

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).