BioLiP

PDB

BioLiP

PDB CCD ID:

DWB

Number of entries in BioLiP:

Chemical formula:

C22 H16 Cl F N2 O3

InChI:

InChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)/t22-/m0/s1

InChIKey:

WIRKEQRUHLXVOQ-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1ccc2c(c1)C3(COC(=N3)N)c4cc(ccc4O2)c5cc(ccc5F)Cl
CACTVS 3.370	COc1ccc2Oc3ccc(cc3[C]4(COC(=N4)N)c2c1)c5cc(Cl)ccc5F
OpenEye OEToolkits 1.7.6	COc1ccc2c(c1)[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cc(ccc5F)Cl
CACTVS 3.370	COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cc(Cl)ccc5F
ACDLabs 12.01	Clc1cc(c(F)cc1)c5ccc4Oc2c(cc(OC)cc2)C3(N=C(OC3)N)c4c5

Name:

(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine

ZINC:

ZINC000095573358

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).