BioLiP

PDB

BioLiP

PDB CCD ID:

UDW

Number of entries in BioLiP:

Chemical formula:

C17 H23 N5 O3 S

InChI:

InChI=1S/C17H23N5O3S/c18-26(24,25)15-5-1-3-13(7-15)9-19-16-8-17(21-12-20-16)22-6-2-4-14(10-22)11-23/h1,3,5,7-8,12,14,23H,2,4,6,9-11H2,(H2,18,24,25)(H,19,20,21)/t14-/m1/s1

InChIKey:

FIYSDYINBKMBKY-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)N)CNc2cc(ncn2)N3CCCC(C3)CO
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)N)CNc2cc(ncn2)N3CCC[C@H](C3)CO
CACTVS 3.385	N[S](=O)(=O)c1cccc(CNc2cc(ncn2)N3CCC[CH](CO)C3)c1
CACTVS 3.385	N[S](=O)(=O)c1cccc(CNc2cc(ncn2)N3CCC[C@@H](CO)C3)c1

Name:

(S)-3-(((6-(3-(hydroxymethyl)piperidin-1-yl)pyrimidin-4-yl)amino)methyl)benzenesulfonamide;
3-[[[6-[(3~{R})-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

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).