BioLiP

PDB

BioLiP

PDB CCD ID:

XXF

Number of entries in BioLiP:

Chemical formula:

C22 H23 Cl N6 O

InChI:

InChI=1S/C22H23ClN6O/c1-28-7-5-22(6-8-28)13-29(9-10-30-22)21-18-17(16-4-2-3-15(11-16)12-24)19(23)27-20(18)25-14-26-21/h2-4,11,14H,5-10,13H2,1H3,(H,25,26,27)

InChIKey:

ZNRKSAWCBMXCBN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#Cc1cccc(c1)c1c2c([NH]c1Cl)ncnc2N1CC2(CCN(C)CC2)OCC1
OpenEye OEToolkits 2.0.7	CN1CCC2(CC1)CN(CCO2)c3c4c(c([nH]c4ncn3)Cl)c5cccc(c5)C#N
CACTVS 3.385	CN1CCC2(CC1)CN(CCO2)c3ncnc4[nH]c(Cl)c(c5cccc(c5)C#N)c34

Name:

(3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

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).