BioLiP

PDB

BioLiP

PDB CCD ID:

B7T

Number of entries in BioLiP:

Chemical formula:

C23 H27 N3 O2

InChI:

InChI=1S/C23H27N3O2/c1-15-9-18(13-25-12-15)16-3-4-17-11-22(7-5-19(27-2)6-8-22)23(20(17)10-16)14-28-21(24)26-23/h3-4,9-10,12-13,19H,5-8,11,14H2,1-2H3,(H2,24,26)/t19-,22-,23-/m0/s1

InChIKey:

XMEKMASQQBIQCX-VJBMBRPKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[CH]1CC[C]2(CC1)Cc3ccc(cc3[C]24COC(=N4)N)c5cncc(C)c5
OpenEye OEToolkits 2.0.6	Cc1cc(cnc1)c2ccc3c(c2)[C@@]4(COC(=N4)N)C5(C3)CCC(CC5)OC
CACTVS 3.385	CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(cc3[C@@]24COC(=N4)N)c5cncc(C)c5
OpenEye OEToolkits 2.0.6	Cc1cc(cnc1)c2ccc3c(c2)C4(COC(=N4)N)C5(C3)CCC(CC5)OC

Name:

(1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine

ChEMBL:

CHEMBL4116294

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).