BioLiP

PDB

BioLiP

PDB CCD ID:

A1L2M

Number of entries in BioLiP:

Chemical formula:

C25 H28 N8 O

InChI:

InChI=1S/C25H28N8O/c1-16(19-9-6-17-4-2-3-5-20(17)14-19)27-22-15-21(31-10-12-32(13-11-31)24(26)34)28-25-29-23(18-7-8-18)30-33(22)25/h2-6,9,14-16,18,27H,7-8,10-13H2,1H3,(H2,26,34)/t16-/m1/s1

InChIKey:

TUOBKNKUSLWHLI-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1ccc2ccccc2c1)Nc3cc(nc4n3nc(n4)C5CC5)N6CCN(CC6)C(=O)N
OpenEye OEToolkits 2.0.7	C[C@H](c1ccc2ccccc2c1)Nc3cc(nc4n3nc(n4)C5CC5)N6CCN(CC6)C(=O)N
CACTVS 3.385	C[CH](Nc1cc(nc2nc(nn12)C3CC3)N4CCN(CC4)C(N)=O)c5ccc6ccccc6c5
CACTVS 3.385	C[C@@H](Nc1cc(nc2nc(nn12)C3CC3)N4CCN(CC4)C(N)=O)c5ccc6ccccc6c5

Name:

4-[2-cyclopropyl-7-[[(1~{R})-1-naphthalen-2-ylethyl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxamide

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).