BioLiP

PDB

BioLiP

PDB CCD ID:

XO5

Number of entries in BioLiP:

Chemical formula:

C22 H32 F N3 O3 S

InChI:

InChI=1S/C22H32FN3O3S/c1-16-18-12-19(23)13-21(16)24-30(28,29)10-4-2-3-5-20-15-25(14-18)8-9-26(20)22(27)11-17-6-7-17/h12-13,17,20,24H,2-11,14-15H2,1H3/t20-/m0/s1

InChIKey:

BECGOHMCBYNLSS-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c2C[N@@]3CCN([C@@H](CCCCC[S](=O)(=O)Nc1cc(F)c2)C3)C(=O)CC4CC4
ACDLabs 12.01	Fc1cc2CN3CCN(C(=O)CC4CC4)C(CCCCCS(=O)(=O)Nc(c1)c2C)C3
OpenEye OEToolkits 2.0.7	Cc1c2cc(cc1NS(=O)(=O)CCCCC[C@H]3C[N@](C2)CCN3C(=O)CC4CC4)F
OpenEye OEToolkits 2.0.7	Cc1c2cc(cc1NS(=O)(=O)CCCCCC3CN(C2)CCN3C(=O)CC4CC4)F
CACTVS 3.385	Cc1c2C[N]3CCN([CH](CCCCC[S](=O)(=O)Nc1cc(F)c2)C3)C(=O)CC4CC4

Name:

(1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione

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).