BioLiP

PDB

BioLiP

PDB CCD ID:

XMA

Number of entries in BioLiP:

Chemical formula:

C27 H29 Cl N4 O5 S

InChI:

InChI=1S/C27H29ClN4O5S/c1-36-19-27-18-31(38(34,35)24-5-3-20-14-22(28)4-2-21(20)15-24)16-25(33)32(27)17-26(37-27)8-12-30(13-9-26)23-6-10-29-11-7-23/h2-7,10-11,14-15H,8-9,12-13,16-19H2,1H3/t27-/m0/s1

InChIKey:

OCCGRNQFQCNISA-MHZLTWQESA-N

SMILES:

Software	SMILES
CACTVS 3.341	COC[C]12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)O2)[S](=O)(=O)c5ccc6cc(Cl)ccc6c5
OpenEye OEToolkits 1.5.0	COC[C@@]12C[N@@](CC(=O)N1CC3(O2)CCN(CC3)c4ccncc4)S(=O)(=O)c5ccc6cc(ccc6c5)Cl
CACTVS 3.341	COC[C@@]12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)O2)[S](=O)(=O)c5ccc6cc(Cl)ccc6c5
ACDLabs 10.04	Clc2ccc1cc(ccc1c2)S(=O)(=O)N4CC(=O)N3CC6(OC3(COC)C4)CCN(c5ccncc5)CC6
OpenEye OEToolkits 1.5.0	COCC12CN(CC(=O)N1CC3(O2)CCN(CC3)c4ccncc4)S(=O)(=O)c5ccc6cc(ccc6c5)Cl

Name:

(-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A-(METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE

ZINC:

ZINC000006199166

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).