BioLiP

PDB

BioLiP

PDB CCD ID:

6JE

Number of entries in BioLiP:

Chemical formula:

C25 H22 Cl N5 O2 S

InChI:

InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1

InChIKey:

GNMUEVRJHCWKTO-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)O)c5ccc(cc5)Cl)C
OpenEye OEToolkits 2.0.4	Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)O)c5ccc(cc5)Cl)C
CACTVS 3.385	Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(O)cc4)N=C(c5ccc(Cl)cc5)c2c1C
CACTVS 3.385	Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(O)cc4)N=C(c5ccc(Cl)cc5)c2c1C
ACDLabs 12.01	Cc4nnc5C(CC(=O)Nc1ccc(O)cc1)N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n45

Name:

2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide

ChEMBL:

CHEMBL3581647

DrugBank:

DB15189

ZINC:

ZINC000003960759

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).