BioLiP

PDB

BioLiP

PDB CCD ID:

QPW

Number of entries in BioLiP:

Chemical formula:

C24 H28 Cl N3 O4

InChI:

InChI=1S/C24H28ClN3O4/c1-3-8-28(14-17-7-9-31-15-17)23(29)18-11-20-22(21(12-18)30-2)32-24(27-20)26-13-16-5-4-6-19(25)10-16/h4-6,10-12,17H,3,7-9,13-15H2,1-2H3,(H,26,27)/t17-/m0/s1

InChIKey:

RYXSWCUDMULFML-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCN(C[CH]1CCOC1)C(=O)c2cc(OC)c3oc(NCc4cccc(Cl)c4)nc3c2
OpenEye OEToolkits 2.0.7	CCCN(CC1CCOC1)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl
OpenEye OEToolkits 2.0.7	CCCN(C[C@@H]1CCOC1)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl
CACTVS 3.385	CCCN(C[C@@H]1CCOC1)C(=O)c2cc(OC)c3oc(NCc4cccc(Cl)c4)nc3c2

Name:

2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide

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).