BioLiP

PDB

BioLiP

PDB CCD ID:

A1A7K

Number of entries in BioLiP:

Chemical formula:

C14 H12 I N5 O S

InChI:

InChI=1S/C14H12IN5OS/c15-8-6-16-13-12(8)14(18-7-17-13)19-20-9(3-4-11(20)21)10-2-1-5-22-10/h1-2,5-7,9H,3-4H2,(H2,16,17,18,19)/t9-/m0/s1

InChIKey:

RSBQLAOKWXCIST-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Ic1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4sccc4)c12
ACDLabs 14.52	Ic1c[NH]c2ncnc(NN3C(=O)CCC3c3cccs3)c12
OpenEye OEToolkits 3.1.0.0	c1cc(sc1)[C@@H]2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)I
OpenEye OEToolkits 3.1.0.0	c1cc(sc1)C2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)I
CACTVS 3.385	Ic1c[nH]c2ncnc(NN3[CH](CCC3=O)c4sccc4)c12

Name:

(5S)-1-[(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one

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).