BioLiP

PDB

BioLiP

PDB CCD ID:

BW4

Number of entries in BioLiP:

Chemical formula:

C29 H37 Cl N6 O5

InChI:

InChI=1S/C29H37ClN6O5/c1-17-25(24-18(2)34-41-19(24)3)32-26(22-12-21(6-7-23(22)30)40-14-20(37)13-31-4)33-27(17)36-15-29(16-36)8-10-35(11-9-29)28(38)39-5/h6-7,12,20,31,37H,8-11,13-16H2,1-5H3/t20-/m1/s1

InChIKey:

OWCOTUVKROVONT-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(nc(nc1N2CC3(C2)CCN(CC3)C(=O)OC)c4cc(ccc4Cl)OCC(CNC)O)c5c(noc5C)C
ACDLabs 12.01	c1(nc(c(c(n1)c2c(C)onc2C)C)N4CC3(CCN(C(OC)=O)CC3)C4)c5c(ccc(c5)OCC(O)CNC)Cl
CACTVS 3.385	CNC[CH](O)COc1ccc(Cl)c(c1)c2nc(N3CC4(CCN(CC4)C(=O)OC)C3)c(C)c(n2)c5c(C)onc5C
OpenEye OEToolkits 2.0.6	Cc1c(nc(nc1N2CC3(C2)CCN(CC3)C(=O)OC)c4cc(ccc4Cl)OC[C@@H](CNC)O)c5c(noc5C)C
CACTVS 3.385	CNC[C@@H](O)COc1ccc(Cl)c(c1)c2nc(N3CC4(CCN(CC4)C(=O)OC)C3)c(C)c(n2)c5c(C)onc5C

Name:

methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

ChEMBL:

CHEMBL5274712

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).