BioLiP

PDB

BioLiP

PDB CCD ID:

NVM

Number of entries in BioLiP:

Chemical formula:

C11 H14 N2 O S

InChI:

InChI=1S/C11H14N2OS/c1-9-3-2-5-13(6-4-9)11(14)10-7-15-8-12-10/h2,5,7-9H,3-4,6H2,1H3/t9-/m1/s1

InChIKey:

UZPOAAASLKBFBY-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CCN(C=CC1)C(=O)c2cscn2
ACDLabs 12.01	N1(CCC(C)CC=C1)C(=O)c2cscn2
CACTVS 3.385 OpenEye OEToolkits 2.0.6	C[C@H]1CCN(C=CC1)C(=O)c2cscn2
OpenEye OEToolkits 2.0.6	CC1CCN(C=CC1)C(=O)c2cscn2

Name:

[(4R)-4-methyl-2,3,4,5-tetrahydro-1H-azepin-1-yl](1,3-thiazol-4-yl)methanone

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).