BioLiP

PDB

BioLiP

PDB CCD ID:

3Q2

Number of entries in BioLiP:

Chemical formula:

C16 H19 N7 O

InChI:

InChI=1S/C16H19N7O/c1-9-8-24-5-4-23(9)14-7-12(19-16(18)20-14)10-2-3-11-13(6-10)21-22-15(11)17/h2-3,6-7,9H,4-5,8H2,1H3,(H3,17,21,22)(H2,18,19,20)/t9-/m1/s1

InChIKey:

WNVXQKKSIHKYCX-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC1COCCN1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N
OpenEye OEToolkits 1.7.0	C[C@@H]1COCC[N@@]1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N
ACDLabs 12.01	n3c(nc(c2ccc1c(N)nnc1c2)cc3N4C(COCC4)C)N
CACTVS 3.370	C[C@@H]1COCCN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3
CACTVS 3.370	C[CH]1COCCN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3

Name:

6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-indazol-3-amine

ChEMBL:

CHEMBL1614773

ZINC:

ZINC000064502328

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).