BioLiP

PDB

BioLiP

PDB CCD ID:

S56

Number of entries in BioLiP:

Chemical formula:

C28 H30 N6 O3

InChI:

InChI=1S/C28H30N6O3/c1-18(2)33-28(35)20(16-29)15-23-24(25-26(30)31-17-32-27(25)34(23)13-14-36-3)19-9-11-22(12-10-19)37-21-7-5-4-6-8-21/h4-12,17-18,20H,13-15H2,1-3H3,(H,33,35)(H2,30,31,32)/t20-/m0/s1

InChIKey:

GAMOPTBAZOPJOL-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCn1c(C[C@@H](C#N)C(=O)NC(C)C)c(c2ccc(Oc3ccccc3)cc2)c4c(N)ncnc14
OpenEye OEToolkits 2.0.6	CC(C)NC(=O)C(Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Oc4ccccc4)C#N
OpenEye OEToolkits 2.0.6	CC(C)NC(=O)[C@@H](Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Oc4ccccc4)C#N
CACTVS 3.385	COCCn1c(C[CH](C#N)C(=O)NC(C)C)c(c2ccc(Oc3ccccc3)cc2)c4c(N)ncnc14
ACDLabs 12.01	O=C(C(C#N)Cc3c(c2ccc(Oc1ccccc1)cc2)c4c(n3CCOC)ncnc4N)NC(C)C

Name:

(2S)-3-[4-amino-7-(2-methoxyethyl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanamide;
Rao-IV-156, 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).