BioLiP

PDB

BioLiP

PDB CCD ID:

MO9

Number of entries in BioLiP:

Chemical formula:

C18 H21 F2 N3 O7 S

InChI:

InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1

InChIKey:

YKWHKILAGONYKL-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)CS(=O)(=O)C[C@@H](C(=O)NCC#N)OC(=O)N2CCOCC2)OC(F)F
CACTVS 3.341	FC(F)Oc1ccccc1C[S](=O)(=O)C[C@H](OC(=O)N2CCOCC2)C(=O)NCC#N
ACDLabs 10.04	O=C(OC(C(=O)NCC#N)CS(=O)(=O)Cc1ccccc1OC(F)F)N2CCOCC2
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)CS(=O)(=O)CC(C(=O)NCC#N)OC(=O)N2CCOCC2)OC(F)F
CACTVS 3.341	FC(F)Oc1ccccc1C[S](=O)(=O)C[CH](OC(=O)N2CCOCC2)C(=O)NCC#N

Name:

(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE

DrugBank:

DB08195

ZINC:

ZINC000024804779

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).