BioLiP

PDB

BioLiP

PDB CCD ID:

WNM

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O2 S

InChI:

InChI=1S/C10H14N2O2S/c11-9-6-7-12(8-9)15(13,14)10-4-2-1-3-5-10/h1-5,9H,6-8,11H2/t9-/m0/s1

InChIKey:

ABNRKDROCBKFEH-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)S(=O)(=O)N2CC[C@@H](C2)N
CACTVS 3.385	N[CH]1CCN(C1)[S](=O)(=O)c2ccccc2
CACTVS 3.385	N[C@H]1CCN(C1)[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)S(=O)(=O)N2CCC(C2)N
ACDLabs 12.01	c2(S(N1CCC(N)C1)(=O)=O)ccccc2

Name:

(3S)-1-(phenylsulfonyl)pyrrolidin-3-amine

ChEMBL:

CHEMBL4538484

ZINC:

ZINC000045949365

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).