BioLiP

PDB

BioLiP

PDB CCD ID:

JQ1

Number of entries in BioLiP:

Chemical formula:

C23 H26 Cl N4 O2 S

InChI:

InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/p+1/t17-/m0/s1

InChIKey:

DNVXATUJJDPFDM-KRWDZBQOSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1c(sc-2c1C(=N[C@H](c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C
CACTVS 3.370	Cc1sc2c(c1C)C(=N[CH](CC(=O)OC(C)(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.0	Cc1c(sc-2c1C(=NC(c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C
CACTVS 3.370	Cc1sc2c(c1C)C(=N[C@@H](CC(=O)OC(C)(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4
ACDLabs 12.01	O=C(OC(C)(C)C)CC3N=C(c1c(sc(c1C)C)[n+]2c3nnc2C)c4ccc(Cl)cc4

Name:

(6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium

ZINC:

ZINC000103547034

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).