BioLiP

PDB

BioLiP

PDB CCD ID:

9N6

Number of entries in BioLiP:

Chemical formula:

C32 H50 F N7 O3

InChI:

InChI=1S/C32H50FN7O3/c1-8-40(24(4)5)31(41)26-18-25(33)11-12-28(26)43-30-29(34-22-35-36-30)38-15-13-32(19-38)20-39(21-32)27(23(2)3)10-9-14-37(6)16-17-42-7/h11-12,18,22-24,27H,8-10,13-17,19-21H2,1-7H3/t27-/m1/s1

InChIKey:

PDUGAXSIWNMIBQ-HHHXNRCGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(C(C)C)C(=O)c1cc(ccc1Oc2c(ncnn2)N3CCC4(C3)CN(C4)C(CCCN(C)CCOC)C(C)C)F
CACTVS 3.385	CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2nncnc2N3CCC4(CN(C4)[C@H](CCCN(C)CCOC)C(C)C)C3
ACDLabs 12.01	CC(C)N(CC)C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(CN(C2)C(CCCN(C)CCOC)C(C)C)C1
OpenEye OEToolkits 2.0.7	CCN(C(C)C)C(=O)c1cc(ccc1Oc2c(ncnn2)N3CCC4(C3)CN(C4)[C@H](CCCN(C)CCOC)C(C)C)F
CACTVS 3.385	CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2nncnc2N3CCC4(CN(C4)[CH](CCCN(C)CCOC)C(C)C)C3

Name:

N-ethyl-5-fluoro-2-{[5-(2-{(3R)-6-[(2-methoxyethyl)(methyl)amino]-2-methylhexan-3-yl}-2,6-diazaspiro[3.4]octan-6-yl)-1,2,4-triazin-6-yl]oxy}-N-(propan-2-yl)benzamide

ChEMBL:

CHEMBL5314509

DrugBank:

DB19328

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).