BioLiP

PDB

BioLiP

PDB CCD ID:

H7E

Number of entries in BioLiP:

Chemical formula:

C34 H39 Cl N7 O2

InChI:

InChI=1S/C34H38ClN7O2/c1-22-38-39-34-30(21-32(43)36-25-10-12-26(13-11-25)40-18-16-27(17-19-40)42(2,3)4)37-33(23-6-8-24(35)9-7-23)29-20-28(44-5)14-15-31(29)41(22)34/h6-15,20,27,30H,16-19,21H2,1-5H3/p+1/t30-/m0/s1

InChIKey:

WDWNSWKCDGLBCQ-PMERELPUSA-O

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)N=C(c6ccc(Cl)cc6)c2c1
OpenEye OEToolkits 2.0.6	Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)c6ccc(cc6)Cl)OC
OpenEye OEToolkits 2.0.6	Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)c6ccc(cc6)Cl)OC
CACTVS 3.385	COc1ccc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)N=C(c6ccc(Cl)cc6)c2c1

Name:

[1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium

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).