BioLiP

PDB

BioLiP

PDB CCD ID:

A1BCT

Number of entries in BioLiP:

Chemical formula:

C16 H18 Cl N5 O2

InChI:

InChI=1S/C16H18ClN5O2/c1-2-14(23)22-3-4-24-8-13(22)10-5-11(7-12(17)6-10)15-19-9-20-16(18)21-15/h5-7,9,13H,2-4,8H2,1H3,(H2,18,19,20,21)

InChIKey:

HFRULTGTUQPJLO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCOCC1c2cc(cc(c2)Cl)c3ncnc(n3)N
CACTVS 3.385	CCC(=O)N1CCOC[CH]1c2cc(Cl)cc(c2)c3ncnc(N)n3
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCOC[C@H]1c2cc(cc(c2)Cl)c3ncnc(n3)N
ACDLabs 14.52	O=C(CC)N1CCOCC1c1cc(cc(Cl)c1)c1ncnc(N)n1
CACTVS 3.385	CCC(=O)N1CCOC[C@H]1c2cc(Cl)cc(c2)c3ncnc(N)n3

Name:

1-{(3S)-3-[3-(4-amino-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholin-4-yl}propan-1-one

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).