BioLiP

PDB

BioLiP

PDB CCD ID:

JP1

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl2 N2 O4

InChI:

InChI=1S/C17H16Cl2N2O4/c18-11-1-3-16(14(22)9-11)25-15-4-2-12(10-13(15)19)20-17(23)21-5-7-24-8-6-21/h1-4,9-10,22H,5-8H2,(H,20,23)

InChIKey:

SYRBFAPNWNPMEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1cc(Cl)ccc1Oc2ccc(NC(=O)N3CCOCC3)cc2Cl
ACDLabs 10.04	O=C(Nc2ccc(Oc1ccc(Cl)cc1O)c(Cl)c2)N3CCOCC3
OpenEye OEToolkits 1.5.0	c1cc(c(cc1NC(=O)N2CCOCC2)Cl)Oc3ccc(cc3O)Cl

Name:

N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOLINE-4-CARBOXAMIDE

ChEMBL:

CHEMBL198831

ZINC:

ZINC000028529129

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).