BioLiP

PDB

BioLiP

PDB CCD ID:

71D

Number of entries in BioLiP:

Chemical formula:

C22 H25 Cl N6 O2

InChI:

InChI=1S/C22H25ClN6O2/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/h4-7,12-13,15H,8-10H2,1-3H3,(H,28,30)(H2,25,26,27)/t15-/m1/s1

InChIKey:

GWOKLTYKEJQNOY-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC(C)NC(=O)[C@H](Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Cl)C#N
CACTVS 3.385	COCCn1c(C[CH](C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13
ACDLabs 12.01	c3nc(c1c(n(CCOC)c(c1c2ccc(Cl)cc2)CC(C#N)C(NC(C)C)=O)n3)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@H](C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13

Name:

(2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanami de;
Rao-IV-151, bound 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).