BioLiP

PDB

BioLiP

PDB CCD ID:

A1A7E

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl N5 O

InChI:

InChI=1S/C16H14ClN5O/c17-13-8-11-15(20-13)18-9-19-16(11)21-22-12(6-7-14(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:

VOCUPGRZVBABFB-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4cc([nH]c4ncn3)Cl
CACTVS 3.385	Clc1[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)c2c1
ACDLabs 14.52	Clc1cc2c(ncnc2[NH]1)NN1C(=O)CCC1c1ccccc1
CACTVS 3.385	Clc1[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c2c1
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C2CCC(=O)N2Nc3c4cc([nH]c4ncn3)Cl

Name:

(5S)-1-[(6-chloro-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).