BioLiP

PDB

BioLiP

PDB CCD ID:

QGB

Number of entries in BioLiP:

Chemical formula:

C19 H27 Cl N6 O

InChI:

InChI=1S/C19H27ClN6O/c1-13-11-26(17(12-27-13)10-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19/h2-5,13,16-17H,6-12H2,1H3,(H3,21,22,23,24)/t13-,17-/m0/s1

InChIKey:

STWVLEKJQQRGMO-GUYCJALGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[C@H](CO1)Cc4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7	CC1CN(C(CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(n4)N
CACTVS 3.385	C[CH]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[CH](CO1)Cc4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7	C[C@H]1CN([C@H](CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(n4)N

Name:

5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4H-1,2,4-triazol-3-amine;
5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine

ChEMBL:

CHEMBL4788866

DrugBank:

DB18065

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).