BioLiP

PDB

BioLiP

PDB CCD ID:

6Z5

Number of entries in BioLiP:

Chemical formula:

C23 H20 N4 O2

InChI:

InChI=1S/C23H20N4O2/c1-23(2)17-13-24-22(25-14-7-4-3-5-8-14)26-20(17)27(21(23)29)18-12-11-16-15(18)9-6-10-19(16)28/h3-13,18,28H,1-2H3,(H,24,25,26)/t18-/m0/s1

InChIKey:

XYYZSCWSVMFLOM-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC1(c2cnc(nc2N(C1=O)[C@H]3C=Cc4c3cccc4O)Nc5ccccc5)C
CACTVS 3.385	CC1(C)C(=O)N([C@H]2C=Cc3c(O)cccc23)c4nc(Nc5ccccc5)ncc14
OpenEye OEToolkits 2.0.5	CC1(c2cnc(nc2N(C1=O)C3C=Cc4c3cccc4O)Nc5ccccc5)C
CACTVS 3.385	CC1(C)C(=O)N([CH]2C=Cc3c(O)cccc23)c4nc(Nc5ccccc5)ncc14

Name:

5,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one

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).