BioLiP

PDB

BioLiP

PDB CCD ID:

FT4

Number of entries in BioLiP:

Chemical formula:

C21 H21 F N2 O4 S

InChI:

InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-15)17-4-2-3-5-19(17)24(20)13-21(25)26/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1

InChIKey:

CANCTKXGRVNXFP-OAHLLOKOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CN(C2CCc1n(c3c(c1C2)cccc3)CC(O)=O)S(c4ccc(F)cc4)(=O)=O
CACTVS 3.385	CN([CH]1CCc2n(CC(O)=O)c3ccccc3c2C1)[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.6	CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c4ccc(cc4)F
OpenEye OEToolkits 2.0.6	CN([C@@H]1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c4ccc(cc4)F
CACTVS 3.385	CN([C@@H]1CCc2n(CC(O)=O)c3ccccc3c2C1)[S](=O)(=O)c4ccc(F)cc4

Name:

[(3R)-3-{[(4-fluorophenyl)sulfonyl](methyl)amino}-1,2,3,4-tetrahydro-9H-carbazol-9-yl]acetic acid;
CAY10471

ChEMBL:

CHEMBL179036

ZINC:

ZINC000013608926

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).