BioLiP

PDB

BioLiP

PDB CCD ID:

A1N

Number of entries in BioLiP:

Chemical formula:

C21 H25 N5 O2

InChI:

InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+

InChIKey:

ATUUNJCZCOMUKD-OKILXGFUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H]1CN(C[C@@H](O1)C)c2cc(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C
OpenEye OEToolkits 2.0.6	CC1CN(CC(O1)C)c2cc(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C
CACTVS 3.385	C[C@H]1CN(C[C@@H](C)O1)c2cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34
CACTVS 3.385	C[CH]1CN(C[CH](C)O1)c2cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34

Name:

(2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine

ChEMBL:

CHEMBL4098877

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).