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BioLiP

PDB CCD ID: A1L2M
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccc2ccccc2c1)Nc3cc(nc4n3nc(n4)C5CC5)N6CCN(CC6)C(=O)N
OpenEye OEToolkits 2.0.7C[C@H](c1ccc2ccccc2c1)Nc3cc(nc4n3nc(n4)C5CC5)N6CCN(CC6)C(=O)N
CACTVS 3.385C[CH](Nc1cc(nc2nc(nn12)C3CC3)N4CCN(CC4)C(N)=O)c5ccc6ccccc6c5
CACTVS 3.385C[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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