BioLiP

PDB

BioLiP

PDB CCD ID:

YM6

Number of entries in BioLiP:

Chemical formula:

C14 H16 N6 O

InChI:

InChI=1S/C14H16N6O/c15-5-9-7-20(3-4-21-9)14-12-10-1-2-16-6-11(10)19-13(12)17-8-18-14/h1-2,6,8-9H,3-5,7,15H2,(H,17,18,19)/t9-/m1/s1

InChIKey:

ZOMFTMSIQWYIQV-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC[C@@H]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23
OpenEye OEToolkits 2.0.7	c1cncc2c1c3c([nH]2)ncnc3N4CCO[C@@H](C4)CN
CACTVS 3.385	NC[CH]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23
OpenEye OEToolkits 2.0.7	c1cncc2c1c3c([nH]2)ncnc3N4CCOC(C4)CN

Name:

1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine

ZINC:

ZINC000059127606

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).