BioLiP

PDB

BioLiP

PDB CCD ID:

59E

Number of entries in BioLiP:

Chemical formula:

C23 H21 N5 O3

InChI:

InChI=1S/C23H21N5O3/c1-13-26-27-23-19(12-21(29)31-3)25-22(16-5-4-6-18-15(16)9-10-24-18)17-11-14(30-2)7-8-20(17)28(13)23/h4-11,19,24H,12H2,1-3H3/t19-/m0/s1

InChIKey:

RARZHTSXOQRRPR-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)C[CH]1N=C(c2cccc3[nH]ccc23)c4cc(OC)ccc4n5c(C)nnc15
ACDLabs 12.01	COC(CC3c1n(c(nn1)C)c2ccc(OC)cc2C(=N3)c4cccc5c4ccn5)=O
OpenEye OEToolkits 1.9.2	Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)OC)c4cccc5c4cc[nH]5)OC
OpenEye OEToolkits 1.9.2	Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)OC)c4cccc5c4cc[nH]5)OC
CACTVS 3.385	COC(=O)C[C@@H]1N=C(c2cccc3[nH]ccc23)c4cc(OC)ccc4n5c(C)nnc15

Name:

methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

ZINC:

ZINC000263620963

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).