BioLiP

PDB

BioLiP

PDB CCD ID:

XJ6

Number of entries in BioLiP:

Chemical formula:

C19 H19 Cl N4 O2

InChI:

InChI=1S/C19H19ClN4O2/c20-15-2-1-12-6-16(7-13(12)5-15)23-18-21-8-14(9-22-18)17(25)24-4-3-19(24)10-26-11-19/h1-2,5,8-9,16H,3-4,6-7,10-11H2,(H,21,22,23)/t16-/m0/s1

InChIKey:

HAPPEVDZYHPJET-INIZCTEOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N1CCC21COC2)c1cnc(NC2Cc3ccc(Cl)cc3C2)nc1
CACTVS 3.385	Clc1ccc2C[C@H](Cc2c1)Nc3ncc(cn3)C(=O)N4CCC45COC5
CACTVS 3.385	Clc1ccc2C[CH](Cc2c1)Nc3ncc(cn3)C(=O)N4CCC45COC5
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)CC(C2)Nc3ncc(cn3)C(=O)N4CCC45COC5
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)C[C@@H](C2)Nc3ncc(cn3)C(=O)N4CCC45COC5

Name:

(2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone

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).