BioLiP

PDB

BioLiP

PDB CCD ID:

6AE

Number of entries in BioLiP:

Chemical formula:

C14 H19 N5 O3 S

InChI:

InChI=1S/C14H19N5O3S/c1-9(10(2)20)17-13-7-8-16-14(19-13)18-11-3-5-12(6-4-11)23(15,21)22/h3-10,20H,1-2H3,(H2,15,21,22)(H2,16,17,18,19)/t9-,10-/m1/s1

InChIKey:

BOQCFLZSDDGZTL-NXEZZACHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2(S(N)(=O)=O)ccc(Nc1nc(ccn1)NC(C(C)O)C)cc2
OpenEye OEToolkits 2.0.4	CC(C(C)O)Nc1ccnc(n1)Nc2ccc(cc2)S(=O)(=O)N
OpenEye OEToolkits 2.0.4	C[C@H]([C@@H](C)O)Nc1ccnc(n1)Nc2ccc(cc2)S(=O)(=O)N
CACTVS 3.385	C[CH](O)[CH](C)Nc1ccnc(Nc2ccc(cc2)[S](N)(=O)=O)n1
CACTVS 3.385	C[C@@H](O)[C@@H](C)Nc1ccnc(Nc2ccc(cc2)[S](N)(=O)=O)n1

Name:

4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide

ZINC:

ZINC000584904674

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).