BioLiP

PDB

BioLiP

PDB CCD ID:

QQ5

Number of entries in BioLiP:

Chemical formula:

C22 H24 Cl N3 O4

InChI:

InChI=1S/C22H24ClN3O4/c1-13-12-26(7-6-18(13)27)21(28)15-9-17-20(19(10-15)29-2)30-22(25-17)24-11-14-4-3-5-16(23)8-14/h3-5,8-10,13,18,27H,6-7,11-12H2,1-2H3,(H,24,25)/t13-,18-/m1/s1

InChIKey:

FGVGNBBKQBWTHH-FZKQIMNGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]1CN(CC[C@H]1O)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl
CACTVS 3.385	COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CC[CH](O)[CH](C)C4
CACTVS 3.385	COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CC[C@@H](O)[C@H](C)C4
OpenEye OEToolkits 2.0.7	CC1CN(CCC1O)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl

Name:

[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone

ChEMBL:

CHEMBL4778975

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).