BioLiP

PDB

BioLiP

PDB CCD ID:

UVT

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O3 S

InChI:

InChI=1S/C12H15NO3S/c1-10-3-2-8-13(10)17(15,16)12-6-4-11(9-14)5-7-12/h4-7,9-10H,2-3,8H2,1H3/t10-/m0/s1

InChIKey:

SUVLDBQTTBXTBR-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1CCCN1S(=O)(=O)c2ccc(cc2)C=O
CACTVS 3.385	C[CH]1CCCN1[S](=O)(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7	CC1CCCN1S(=O)(=O)c2ccc(cc2)C=O
CACTVS 3.385	C[C@H]1CCCN1[S](=O)(=O)c2ccc(C=O)cc2

Name:

4-[(2~{S})-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde

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).