BioLiP

PDB

BioLiP

PDB CCD ID:

3T8

Number of entries in BioLiP:

Chemical formula:

C28 H29 Cl N4 O4 S

InChI:

InChI=1S/C28H29ClN4O4S/c1-30-26(34)18-4-6-20-23(15-18)37-13-8-17-16-24(38-25(17)20)28(36)32(3)22-7-5-19(14-21(22)29)27(35)33-11-9-31(2)10-12-33/h4-7,14-16H,8-13H2,1-3H3,(H,30,34)

InChIKey:

TVUWQOATJJJPPP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CNC(=O)c1ccc-2c(c1)OCCc3c2sc(c3)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN(CC5)C
ACDLabs 12.01	O=C(N1CCN(C)CC1)c2ccc(c(Cl)c2)N(C(=O)c4sc3c5ccc(C(=O)NC)cc5OCCc3c4)C
CACTVS 3.370	CNC(=O)c1ccc2c(OCCc3cc(sc23)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN(C)CC5)c1

Name:

N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide

ChEMBL:

CHEMBL1950037

ZINC:

ZINC000082155288

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).