BioLiP

PDB

BioLiP

PDB CCD ID:

KFL

Number of entries in BioLiP:

Chemical formula:

C20 H36 N4 O3 S

InChI:

InChI=1S/C20H36N4O3S/c1-19(2)10-13(11-20(3,4)24(19)27)21-16(25)9-7-5-6-8-15-17-14(12-28-15)22-18(26)23-17/h13-15,17,27H,5-12H2,1-4H3,(H,21,25)(H2,22,23,26)/t14-,15-,17-/m0/s1

InChIKey:

PUXBASNOQZMIKI-ZOBUZTSGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CC(CC(N1O)(C)C)NC(=O)CCCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)C
CACTVS 3.385	CC1(C)CC(CC(C)(C)N1O)NC(=O)CCCCC[CH]2SC[CH]3NC(=O)N[CH]23
CACTVS 3.385	CC1(C)CC(CC(C)(C)N1O)NC(=O)CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23
OpenEye OEToolkits 2.0.7	CC1(CC(CC(N1O)(C)C)NC(=O)CCCCCC2C3C(CS2)NC(=O)N3)C

Name:

6-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)hexanamide

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).