BioLiP

PDB

BioLiP

PDB CCD ID:

FJG

Number of entries in BioLiP:

Chemical formula:

C30 H36 F3 N3 O4 S

InChI:

InChI=1S/C30H36F3N3O4S/c1-16(30(31,32)33)34-25(37)19-11-18(12-21(13-19)29(2)8-9-29)24-23(10-17-6-4-3-5-7-17)36-27(41-24)26(38)35-22-14-20(15-22)28(39)40/h11-13,16-17,20,22H,3-10,14-15H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t16-,20-,22-/m1/s1

InChIKey:

PSFPATVFAWGHAJ-BSLALVQMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](NC(=O)c1cc(cc(c1)C2(C)CC2)c3sc(nc3CC4CCCCC4)C(=O)N[C@H]5C[C@@H](C5)C(O)=O)C(F)(F)F
OpenEye OEToolkits 2.0.6	CC(C(F)(F)F)NC(=O)c1cc(cc(c1)C2(CC2)C)c3c(nc(s3)C(=O)NC4CC(C4)C(=O)O)CC5CCCCC5
CACTVS 3.385	C[CH](NC(=O)c1cc(cc(c1)C2(C)CC2)c3sc(nc3CC4CCCCC4)C(=O)N[CH]5C[CH](C5)C(O)=O)C(F)(F)F
OpenEye OEToolkits 2.0.6	C[C@H](C(F)(F)F)NC(=O)c1cc(cc(c1)C2(CC2)C)c3c(nc(s3)C(=O)NC4CC(C4)C(=O)O)CC5CCCCC5
ACDLabs 12.01	c2(C1(C)CC1)cc(cc(C(NC(C)C(F)(F)F)=O)c2)c4c(nc(C(NC3CC(C3)C(O)=O)=O)s4)CC5CCCCC5

Name:

trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid

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).