BioLiP

PDB

BioLiP

PDB CCD ID:

XZ0

Number of entries in BioLiP:

Chemical formula:

C22 H27 Cl2 N3 O

InChI:

InChI=1S/C22H27Cl2N3O/c1-16-14-27(21(15-28-16)12-17-2-4-18(23)5-3-17)20-7-10-26(11-8-20)22-13-19(24)6-9-25-22/h2-6,9,13,16,20-21H,7-8,10-12,14-15H2,1H3/t16-,21-/m0/s1

InChIKey:

GQUVGWGVUVRLTF-KKSFZXQISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CN(C(CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4cc(ccn4)Cl
OpenEye OEToolkits 2.0.7	C[C@H]1CN([C@H](CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4cc(ccn4)Cl
CACTVS 3.385	C[CH]1CN(C2CCN(CC2)c3cc(Cl)ccn3)[CH](CO1)Cc4ccc(Cl)cc4
CACTVS 3.385	C[C@H]1CN(C2CCN(CC2)c3cc(Cl)ccn3)[C@H](CO1)Cc4ccc(Cl)cc4

Name:

(2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine

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).