BioLiP

PDB

BioLiP

PDB CCD ID:

TIB

Number of entries in BioLiP:

Chemical formula:

C16 H20 Cl N3 S

InChI:

InChI=1/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1/f/h18H

InChIKey:

RCSLUNOLLUVOOG-FPCLSXBCDT

SMILES:

Software	SMILES
ACDLabs 10.04	S=C2N3c1c(cc(Cl)cc1N2)CN(C(C3)C)C\C=C(/C)C
CACTVS 3.341	C[CH]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)C)c23
OpenEye OEToolkits 1.5.0	CC1CN2c3c(cc(cc3NC2=S)Cl)CN1CC=C(C)C
CACTVS 3.341	C[C@H]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)C)c23
OpenEye OEToolkits 1.5.0	C[C@H]1CN2c3c(cc(cc3NC2=S)Cl)C[N@]1CC=C(C)C

Name:

4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE

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).