BioLiP

PDB

BioLiP

PDB CCD ID:

9GR

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl N5 O2

InChI:

InChI=1S/C22H20ClN5O2/c1-28-18-5-4-13(26-17-6-8-25-21(23)15(17)11-24)10-14(18)19-20(22(28)29)30-9-7-16(27-19)12-2-3-12/h4-6,8,10,12,16,27H,2-3,7,9H2,1H3,(H,25,26)/t16-/m1/s1

InChIKey:

YYUZEYWEXPZHOG-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1c2ccc(cc2C3=C(C1=O)OCC[C@@H](N3)C4CC4)Nc5ccnc(c5C#N)Cl
CACTVS 3.385	CN1C(=O)C2=C(N[CH](CCO2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14
CACTVS 3.385	CN1C(=O)C2=C(N[C@H](CCO2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14
OpenEye OEToolkits 2.0.7	CN1c2ccc(cc2C3=C(C1=O)OCCC(N3)C4CC4)Nc5ccnc(c5C#N)Cl

Name:

2-chloranyl-4-[[(2R)-2-cyclopropyl-7-methyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile

ChEMBL:

CHEMBL5173162

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).