BioLiP

PDB

BioLiP

PDB CCD ID:

E78

Number of entries in BioLiP:

Chemical formula:

C20 H23 N3 O2 S

InChI:

InChI=1S/C20H23N3O2S/c1-10-7-15(18-11(2)21-20(26-18)22-13(4)24)8-16-9-23(19(25)17(10)16)12(3)14-5-6-14/h7-8,12,14H,5-6,9H2,1-4H3,(H,21,22,24)/t12-/m0/s1

InChIKey:

CNCRCDLWUGCPSJ-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4sc(NC(C)=O)nc4C
CACTVS 3.385	C[C@@H](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4sc(NC(C)=O)nc4C
OpenEye OEToolkits 2.0.6	Cc1cc(cc2c1C(=O)N(C2)[C@@H](C)C3CC3)c4c(nc(s4)NC(=O)C)C
OpenEye OEToolkits 2.0.6	Cc1cc(cc2c1C(=O)N(C2)C(C)C3CC3)c4c(nc(s4)NC(=O)C)C

Name:

~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide

ChEMBL:

CHEMBL4126445

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).