BioLiP

PDB

BioLiP

PDB CCD ID:

7GM

Number of entries in BioLiP:

Chemical formula:

C16 H23 N O S

InChI:

InChI=1S/C16H23NOS/c1-16(9-10-17(12-16)11-13-3-4-13)18-14-5-7-15(19-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3/t16-/m1/s1

InChIKey:

NBLYVOKOJMLIRY-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1(CCN(C1)CC2CC2)Oc3ccc(cc3)SC
CACTVS 3.385	CSc1ccc(O[C]2(C)CCN(CC3CC3)C2)cc1
CACTVS 3.385	CSc1ccc(O[C@]2(C)CCN(CC3CC3)C2)cc1
OpenEye OEToolkits 1.7.6	C[C@]1(CCN(C1)CC2CC2)Oc3ccc(cc3)SC

Name:

(3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine

ZINC:

ZINC000230472418

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).