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BioLiP

PDB CCD ID: F6D
Number of entries in BioLiP: 2
Chemical formula: C24 H25 Cl N8 O
InChI: InChI=1S/C24H25ClN8O/c1-15-12-22(28-14-19(27)18-8-3-4-9-21(18)34-2)33-24(29-15)31-23(32-33)30-20(10-11-26)16-6-5-7-17(25)13-16/h3-9,12-13,19-20,28H,10,14,27H2,1-2H3,(H,30,32)/t19-,20-/m1/s1
InChIKey: TVYFBBBTUXLKKX-WOJBJXKFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)nc(n2)N[C@H](CC#N)c3cccc(c3)Cl)NC[C@H](c4ccccc4OC)N
CACTVS 3.385COc1ccccc1[C@H](N)CNc2cc(C)nc3nc(N[C@H](CC#N)c4cccc(Cl)c4)nn23
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)nc(n2)NC(CC#N)c3cccc(c3)Cl)NCC(c4ccccc4OC)N
CACTVS 3.385COc1ccccc1[CH](N)CNc2cc(C)nc3nc(N[CH](CC#N)c4cccc(Cl)c4)nn23
ACDLabs 12.01c1(OC)ccccc1C(CNc2n4c(nc(C)c2)nc(NC(CC#N)c3cc(ccc3)Cl)n4)N
Name:(3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile
ChEMBL: CHEMBL4070151
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).
  • 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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