BioLiP

PDB

BioLiP

PDB CCD ID:

YM5

Number of entries in BioLiP:

Chemical formula:

C18 H21 N5 O2

InChI:

InChI=1S/C18H21N5O2/c19-7-14-9-23(4-5-25-14)18-16-15(8-20-17(16)21-11-22-18)13-3-1-2-12(6-13)10-24/h1-3,6,8,11,14,24H,4-5,7,9-10,19H2,(H,20,21,22)/t14-/m0/s1

InChIKey:

XYTDDDZEIXYDNO-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOC(C4)CN)CO
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCO[C@H](C4)CN)CO
CACTVS 3.385	NC[CH]1CN(CCO1)c2ncnc3[nH]cc(c4cccc(CO)c4)c23
ACDLabs 12.01	n1cnc4c(c1N2CC(OCC2)CN)c(c3cccc(c3)CO)cn4
CACTVS 3.385	NC[C@H]1CN(CCO1)c2ncnc3[nH]cc(c4cccc(CO)c4)c23

Name:

(3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL

ZINC:

ZINC000082155053

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).