BioLiP

PDB

BioLiP

PDB CCD ID:

9HZ

Number of entries in BioLiP:

Chemical formula:

C24 H23 Cl N4 O3

InChI:

InChI=1S/C24H23ClN4O3/c1-5-6-18(24(30)32-4)22-23-28-27-14(2)29(23)20-12-11-17(31-3)13-19(20)21(26-22)15-7-9-16(25)10-8-15/h5,7-13,18,22H,1,6H2,2-4H3/t18-,22+/m1/s1

InChIKey:

LNODZYMQLCXVKL-GCJKJVERSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1nnc2n1-c3ccc(cc3C(=NC2C(CC=C)C(=O)OC)c4ccc(cc4)Cl)OC
OpenEye OEToolkits 2.0.6	Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2[C@@H](CC=C)C(=O)OC)c4ccc(cc4)Cl)OC
CACTVS 3.385	COC(=O)[C@H](CC=C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
CACTVS 3.385	COC(=O)[CH](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14

Name:

methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate

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).