BioLiP

PDB

BioLiP

PDB CCD ID:

WW4

Number of entries in BioLiP:

Chemical formula:

C14 H15 N5 S

InChI:

InChI=1S/C14H15N5S/c1-3-16-13-11(1)14(18-9-17-13)19-5-2-10(8-19)7-12-15-4-6-20-12/h1,3-4,6,9-10H,2,5,7-8H2,(H,16,17,18)/t10-/m1/s1

InChIKey:

XUBYDFCDYPJZTA-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N3CC[C@@H](C3)Cc4nccs4
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N3CCC(C3)Cc4nccs4
ACDLabs 12.01	n1ccc2c1ncnc2N4CCC(Cc3nccs3)C4
CACTVS 3.385	C1CN(C[CH]1Cc2sccn2)c3ncnc4[nH]ccc34
CACTVS 3.385	C1CN(C[C@H]1Cc2sccn2)c3ncnc4[nH]ccc34

Name:

4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

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).