BioLiP

PDB

BioLiP

PDB CCD ID:

VBS

Number of entries in BioLiP:

Chemical formula:

C28 H25 N7 O

InChI:

InChI=1S/C28H25N7O/c1-4-35-25(20-14-29-17(2)30-15-20)34-24-23(31-16-32-26(24)35)19-10-11-22-21(12-19)28(3,27(36)33-22)13-18-8-6-5-7-9-18/h5-12,14-16H,4,13H2,1-3H3,(H,33,36)/t28-/m0/s1

InChIKey:

FFRRAJYYORCXFZ-NDEPHWFRSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c12c(ncnc1n(CC)c(n2)c3cnc(nc3)C)c5ccc6NC(C(C)(Cc4ccccc4)c6c5)=O
OpenEye OEToolkits 2.0.7	CCn1c2c(c(ncn2)c3ccc4c(c3)[C@](C(=O)N4)(C)Cc5ccccc5)nc1c6cnc(nc6)C
OpenEye OEToolkits 2.0.7	CCn1c2c(c(ncn2)c3ccc4c(c3)C(C(=O)N4)(C)Cc5ccccc5)nc1c6cnc(nc6)C
CACTVS 3.385	CCn1c(nc2c1ncnc2c3ccc4NC(=O)[C](C)(Cc5ccccc5)c4c3)c6cnc(C)nc6
CACTVS 3.385	CCn1c(nc2c1ncnc2c3ccc4NC(=O)[C@@](C)(Cc5ccccc5)c4c3)c6cnc(C)nc6

Name:

(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one

ChEMBL:

CHEMBL4744546

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).