BioLiP

PDB

BioLiP

PDB CCD ID:

GCC

Number of entries in BioLiP:

Chemical formula:

C26 H30 N6 O2

InChI:

InChI=1S/C26H30N6O2/c1-18-16-31(14-13-28-18)24(33)21-17-32(23-8-12-29-25(27)30-23)22-15-19(5-6-20(21)22)7-11-26(34)9-3-2-4-10-26/h5-6,8,12,15,17-18,28,34H,2-4,9-10,13-14,16H2,1H3,(H2,27,29,30)/t18-/m0/s1

InChIKey:

SYJOLNGRHPSSMR-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1CN(CCN1)C(=O)c2cn(c3c2ccc(c3)C#CC4(CCCCC4)O)c5ccnc(n5)N
CACTVS 3.385	C[C@H]1CN(CCN1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5
CACTVS 3.385	C[CH]1CN(CCN1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5
OpenEye OEToolkits 2.0.7	CC1CN(CCN1)C(=O)c2cn(c3c2ccc(c3)C#CC4(CCCCC4)O)c5ccnc(n5)N

Name:

[1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone

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).