BioLiP

PDB

BioLiP

PDB CCD ID:

A1ELJ

Number of entries in BioLiP:

Chemical formula:

C24 H21 Cl N4 O2

InChI:

InChI=1S/C24H21ClN4O2/c1-13(30)29-8-7-19-23-21(29)11-20(15-4-6-22(31-2)17(25)10-15)28-24(23)16-9-14(12-26)3-5-18(16)27-19/h3-6,9-10,20-21,28H,7-8,11H2,1-2H3

InChIKey:

VSOPKJSLXHMYSQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCc2c3c(c4cc(ccc4n2)C#N)NC(CC31)c5ccc(c(c5)Cl)OC
OpenEye OEToolkits 2.0.7	CC(=O)N1CCc2c3c(c4cc(ccc4n2)C#N)N[C@H](C[C@@H]31)c5ccc(c(c5)Cl)OC
CACTVS 3.385	COc1ccc(cc1Cl)[CH]2C[CH]3N(CCc4nc5ccc(cc5c(N2)c34)C#N)C(C)=O
CACTVS 3.385	COc1ccc(cc1Cl)[C@H]2C[C@@H]3N(CCc4nc5ccc(cc5c(N2)c34)C#N)C(C)=O

Name:

(13~{S},15~{R})-15-(3-chloranyl-4-methoxy-phenyl)-12-ethanoyl-8,12,16-triazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8-pentaene-4-carbonitrile

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).