BioLiP

PDB

BioLiP

PDB CCD ID:

A1A7H

Number of entries in BioLiP:

Chemical formula:

C16 H14 Br N5 O

InChI:

InChI=1S/C16H14BrN5O/c17-11-8-18-15-14(11)16(20-9-19-15)21-22-12(6-7-13(22)23)10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H2,18,19,20,21)/t12-/m0/s1

InChIKey:

KGUSFYWHGATVLB-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Brc1c[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)c12
CACTVS 3.385	Brc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c12
ACDLabs 14.52	Brc1c[NH]c2ncnc(NN3C(=O)CCC3c3ccccc3)c12
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)Br
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)Br

Name:

(5S)-1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-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).