BioLiP

PDB

BioLiP

PDB CCD ID:

91A

Number of entries in BioLiP:

Chemical formula:

C18 H23 N3 O S

InChI:

InChI=1S/C18H23N3OS/c1-12(2)8-14(9-19)21-7-5-15-16(11-23-17(15)18(21)22)13-4-3-6-20-10-13/h3-4,6,10-12,14H,5,7-9,19H2,1-2H3/t14-/m1/s1

InChIKey:

QWOFHSCQDREXBV-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)C[C@H](CN)N1CCc2c(csc2C1=O)c3cccnc3
CACTVS 3.385	CC(C)C[C@H](CN)N1CCc2c(scc2c3cccnc3)C1=O
ACDLabs 12.01	C(C(N2CCc3c(c1cccnc1)csc3C2=O)CN)C(C)C
OpenEye OEToolkits 2.0.6	CC(C)CC(CN)N1CCc2c(csc2C1=O)c3cccnc3
CACTVS 3.385	CC(C)C[CH](CN)N1CCc2c(scc2c3cccnc3)C1=O

Name:

6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one

ChEMBL:

CHEMBL5281395

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).