BioLiP

PDB

BioLiP

PDB CCD ID:

A1A12

Number of entries in BioLiP:

Chemical formula:

C23 H21 N5 O3

InChI:

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

InChIKey:

YGHWBBGWCJTVIN-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)OC)c4c[nH]c5c4cccc5)OC
OpenEye OEToolkits 2.0.7	Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)OC)c4c[nH]c5c4cccc5)OC
CACTVS 3.385	COC(=O)C[CH]1N=C(c2c[nH]c3ccccc23)c4cc(OC)ccc4n5c(C)nnc15
CACTVS 3.385	COC(=O)C[C@@H]1N=C(c2c[nH]c3ccccc23)c4cc(OC)ccc4n5c(C)nnc15
ACDLabs 12.01	O=C(OC)CC1N=C(c2cc(OC)ccc2n2c(C)nnc12)c1c[NH]c2ccccc21

Name:

methyl [(4S,6M,10aM)-6-(1H-indol-3-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

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).