BioLiP

PDB

BioLiP

PDB CCD ID:

Y6X

Number of entries in BioLiP:

Chemical formula:

C20 H18 Cl N5 O2

InChI:

InChI=1S/C20H18ClN5O2/c21-15-3-12-5-16(6-17(12)13(4-15)7-22)25-19-23-8-14(9-24-19)18(27)26-2-1-20(26)10-28-11-20/h3-4,8-9,16H,1-2,5-6,10-11H2,(H,23,24,25)/t16-/m1/s1

InChIKey:

IEGMVFCMBVSNLK-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(c2c1C[C@@H](C2)Nc3ncc(cn3)C(=O)N4CCC45COC5)C#N)Cl
CACTVS 3.385	Clc1cc2C[C@@H](Cc2c(c1)C#N)Nc3ncc(cn3)C(=O)N4CCC45COC5
CACTVS 3.385	Clc1cc2C[CH](Cc2c(c1)C#N)Nc3ncc(cn3)C(=O)N4CCC45COC5
ACDLabs 12.01	O=C(N1CCC21COC2)c1cnc(NC2Cc3cc(Cl)cc(C#N)c3C2)nc1
OpenEye OEToolkits 2.0.7	c1c(cc(c2c1CC(C2)Nc3ncc(cn3)C(=O)N4CCC45COC5)C#N)Cl

Name:

(2R)-6-chloro-2-{[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile

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).