BioLiP

PDB

BioLiP

PDB CCD ID:

HBT

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O4 S

InChI:

InChI=1S/C17H17N3O4S/c1-9-6-7-11-13(8-9)25-17(14(11)15(18)21)19-16(22)10-4-2-3-5-12(10)20(23)24/h2-5,9H,6-8H2,1H3,(H2,18,21)(H,19,22)/t9-/m0/s1

InChIKey:

OBHKTNMETRQPKN-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1CCc2c(sc(c2C(=O)N)NC(=O)c3ccccc3[N+](=O)[O-])C1
CACTVS 3.341	C[C@H]1CCc2c(C1)sc(NC(=O)c3ccccc3[N+]([O-])=O)c2C(N)=O
CACTVS 3.341	C[CH]1CCc2c(C1)sc(NC(=O)c3ccccc3[N+]([O-])=O)c2C(N)=O
OpenEye OEToolkits 1.5.0	C[C@H]1CCc2c(sc(c2C(=O)N)NC(=O)c3ccccc3[N+](=O)[O-])C1
ACDLabs 10.04	[O-][N+](=O)c1ccccc1C(=O)Nc2sc3c(c2C(=O)N)CCC(C3)C

Name:

(6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

ZINC:

ZINC000000687045

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).