BioLiP

PDB

BioLiP

PDB CCD ID:

NN7

Number of entries in BioLiP:

Chemical formula:

C25 H27 F N4 O2 S

InChI:

InChI=1S/C25H27FN4O2S/c1-16-12-17(2)25(18(3)13-16)33(31,32)29-19(4)14-27-23-6-5-7-24-22(23)15-28-30(24)21-10-8-20(26)9-11-21/h5-13,15,19,27,29H,14H2,1-4H3/t19-/m0/s1

InChIKey:

NMWIJNGJMPMFQG-IBGZPJMESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(c1c(cc(cc1C)C)C)NC(C)CNc2cccc3c2cnn3c4ccc(F)cc4
OpenEye OEToolkits 1.7.6	Cc1cc(c(c(c1)C)S(=O)(=O)NC(C)CNc2cccc3c2cnn3c4ccc(cc4)F)C
OpenEye OEToolkits 1.7.6	Cc1cc(c(c(c1)C)S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3c4ccc(cc4)F)C
CACTVS 3.385	C[C@@H](CNc1cccc2n(ncc12)c3ccc(F)cc3)N[S](=O)(=O)c4c(C)cc(C)cc4C
CACTVS 3.385	C[CH](CNc1cccc2n(ncc12)c3ccc(F)cc3)N[S](=O)(=O)c4c(C)cc(C)cc4C

Name:

N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide

ChEMBL:

CHEMBL3261407

ZINC:

ZINC000043152877

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).