SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl N4 O

InChI:

InChI=1S/C16H15ClN4O/c17-12-3-1-2-11(8-12)13-9-18-15-14(13)16(20-10-19-15)21-4-6-22-7-5-21/h1-3,8-10H,4-7H2,(H,18,19,20)

InChIKey:

ONFLVQULIQDDSN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)c2c[nH]c3c2c(ncn3)N4CCOCC4

Name:

4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine

ChEMBL:

ZINC:

ZINC000210733407

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).