BioLiP

PDB

BioLiP

PDB CCD ID:

31O

Number of entries in BioLiP:

Chemical formula:

C22 H21 Cl N4 O3

InChI:

InChI=1S/C22H21ClN4O3/c1-12(22(28)30-4)19-21-26-25-13(2)27(21)18-10-9-16(29-3)11-17(18)20(24-19)14-5-7-15(23)8-6-14/h5-12,19H,1-4H3/t12-,19+/m1/s1

InChIKey:

FENXDXHDXYVGRJ-BLVKFPJESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1nnc2n1-c3ccc(cc3C(=NC2C(C)C(=O)OC)c4ccc(cc4)Cl)OC
CACTVS 3.385	COC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
OpenEye OEToolkits 1.7.6	Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2[C@@H](C)C(=O)OC)c4ccc(cc4)Cl)OC
ACDLabs 12.01	O=C(OC)C(C)C3N=C(c1c(ccc(OC)c1)n2c(nnc23)C)c4ccc(Cl)cc4
CACTVS 3.385	COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14

Name:

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

ChEMBL:

CHEMBL3769729

ZINC:

ZINC000219042911

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).