BioLiP

PDB

BioLiP

PDB CCD ID:

7MY

Number of entries in BioLiP:

Chemical formula:

C28 H31 N5 O2

InChI:

InChI=1S/C28H31N5O2/c1-28(2)22-16-29-27(30-19-8-5-7-18(15-19)17-32-13-3-4-14-32)31-25(22)33(26(28)35)23-12-11-21-20(23)9-6-10-24(21)34/h5-10,15-16,23,34H,3-4,11-14,17H2,1-2H3,(H,29,30,31)/t23-/m0/s1

InChIKey:

OFIFLUFVENTCNZ-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1(c2cnc(nc2N(C1=O)C3CCc4c3cccc4O)Nc5cccc(c5)CN6CCCC6)C
ACDLabs 12.01	c21nc(ncc1C(C)(C(N2C3CCc4c3cccc4O)=O)C)Nc6cc(CN5CCCC5)ccc6
CACTVS 3.385	CC1(C)C(=O)N([CH]2CCc3c(O)cccc23)c4nc(Nc5cccc(CN6CCCC6)c5)ncc14
CACTVS 3.385	CC1(C)C(=O)N([C@H]2CCc3c(O)cccc23)c4nc(Nc5cccc(CN6CCCC6)c5)ncc14
OpenEye OEToolkits 2.0.6	CC1(c2cnc(nc2N(C1=O)[C@H]3CCc4c3cccc4O)Nc5cccc(c5)CN6CCCC6)C

Name:

7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one

ChEMBL:

CHEMBL5305160

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).