BioLiP

PDB

BioLiP

PDB CCD ID:

MKW

Number of entries in BioLiP:

Chemical formula:

C25 H24 Cl N5 O2

InChI:

InChI=1S/C25H24ClN5O2/c1-3-23(32)30-6-7-31-15(12-30)13-33-22-11-27-21-9-16(19(26)8-17(21)25(22)31)24-14(2)4-5-20-18(24)10-28-29-20/h4-5,8-11,15H,3,6-7,12-13H2,1-2H3,(H,28,29)/t15-/m1/s1

InChIKey:

FXHOZGODUVOVIF-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCN2c3c4cc(c(cc4ncc3OC[C@H]2C1)c5c(ccc6c5c[nH]n6)C)Cl
CACTVS 3.385	CCC(=O)N1CCN2[C@@H](COc3cnc4cc(c(Cl)cc4c23)c5c(C)ccc6n[nH]cc56)C1
CACTVS 3.385	CCC(=O)N1CCN2[CH](COc3cnc4cc(c(Cl)cc4c23)c5c(C)ccc6n[nH]cc56)C1
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCN2c3c4cc(c(cc4ncc3OCC2C1)c5c(ccc6c5c[nH]n6)C)Cl

Name:

1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one

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).