BioLiP

PDB

BioLiP

PDB CCD ID:

CQF

Number of entries in BioLiP:

Chemical formula:

C22 H21 Cl N6

InChI:

InChI=1S/C22H21ClN6/c1-14-26-27-22-10-8-20(25-18-6-4-17(23)5-7-18)19-11-15(3-9-21(19)29(14)22)16-12-24-28(2)13-16/h3-7,9,11-13,20,25H,8,10H2,1-2H3/t20-/m1/s1

InChIKey:

MDRXOFSNECSECW-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nnc2n1-c3ccc(cc3C(CC2)Nc4ccc(cc4)Cl)c5cnn(c5)C
CACTVS 3.385	Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[C@@H](Nc5ccc(Cl)cc5)c3c2
CACTVS 3.385	Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[CH](Nc5ccc(Cl)cc5)c3c2
OpenEye OEToolkits 2.0.7	Cc1nnc2n1-c3ccc(cc3[C@@H](CC2)Nc4ccc(cc4)Cl)c5cnn(c5)C

Name:

(6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

ChEMBL:

CHEMBL4528047

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).