BioLiP

PDB

BioLiP

PDB CCD ID:

73A

Number of entries in BioLiP:

Chemical formula:

C22 H23 Cl N6 O2

InChI:

InChI=1S/C22H23ClN6O2/c1-13(2)28-22(30)15(11-24)10-17-18(14-4-6-16(23)7-5-14)19-20(25)26-12-27-21(19)29(17)8-9-31-3/h4-7,10,12-13H,8-9H2,1-3H3,(H,28,30)(H2,25,26,27)/b15-10+

InChIKey:

VJGVUTLADNGMJV-XNTDXEJSSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c21ncnc(c1c(c(/C=C(/C(NC(C)C)=O)C#N)n2CCOC)c3ccc(cc3)Cl)N
OpenEye OEToolkits 2.0.5	CC(C)NC(=O)C(=Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Cl)C#N
CACTVS 3.385	COCCn1c(\C=C(/C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13
CACTVS 3.385	COCCn1c(C=C(C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13
OpenEye OEToolkits 2.0.5	CC(C)NC(=O)/C(=C/c1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Cl)/C#N

Name:

(2E)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)prop-2-enamide;
Rao-IV-151, unbound form

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).