BioLiP

PDB

BioLiP

PDB CCD ID:

YM3

Number of entries in BioLiP:

Chemical formula:

C14 H19 N5 O3

InChI:

InChI=1S/C14H19N5O3/c1-2-21-14(20)11-6-16-13-10(7-17-18-13)12(11)19-3-4-22-9(5-15)8-19/h6-7,9H,2-5,8,15H2,1H3,(H,16,17,18)/t9-/m0/s1

InChIKey:

RCMLOOJGYJFCJA-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCOC(=O)c1cnc2c(c1N3CCOC(C3)CN)cn[nH]2
OpenEye OEToolkits 1.9.2	CCOC(=O)c1cnc2c(c1N3CCO[C@H](C3)CN)cn[nH]2
CACTVS 3.385	CCOC(=O)c1cnc2[nH]ncc2c1N3CCO[C@@H](CN)C3
ACDLabs 12.01	O=C(OCC)c1c(c2cnnc2nc1)N3CC(OCC3)CN
CACTVS 3.385	CCOC(=O)c1cnc2[nH]ncc2c1N3CCO[CH](CN)C3

Name:

ETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE

ZINC:

ZINC000043079548

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).