BioLiP

PDB

BioLiP

PDB CCD ID:

H8S

Number of entries in BioLiP:

Chemical formula:

C28 H42 N4 O3 S

InChI:

InChI=1S/C28H42N4O3S/c1-6-25(33)30-22(15-26-31-21-13-12-20(17(2)3)14-24(21)36-26)28(35)32-23(16-29-27(34)18(4)5)19-10-8-7-9-11-19/h12-14,17-19,22-23H,6-11,15-16H2,1-5H3,(H,29,34)(H,30,33)(H,32,35)/t22-,23+/m0/s1

InChIKey:

NIZDKPYPZUWWHC-XZOQPEGZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](CNC(=O)C(C)C)C3CCCCC3
OpenEye OEToolkits 2.0.6	CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)C(C)C)C3CCCCC3
CACTVS 3.385	CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[CH](CNC(=O)C(C)C)C3CCCCC3
CACTVS 3.385	CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)C(C)C)C3CCCCC3
ACDLabs 12.01	C(c1ccc3c(c1)sc(CC(NC(=O)CC)C(NC(C2CCCCC2)CNC(=O)C(C)C)=O)n3)(C)C

Name:

N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide

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).