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BioLiP

PDB CCD ID: B8I
Number of entries in BioLiP: 2
Chemical formula: C25 H32 N10 O3
InChI: InChI=1S/C25H32N10O3/c1-32-16-18(15-27-32)29-24-30-20-7-9-34(10-8-26)23(36)21(20)22(31-24)28-17-3-5-19(6-4-17)33-11-13-35(14-12-33)25(37)38-2/h7,9,15-17,19H,3-6,10-14H2,1-2H3,(H2,28,29,30,31)/t17-,19-
InChIKey: HGLZLKIEOLRRSD-UAPYVXQJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3nc(Nc4cnn(C)c4)nc5C=CN(CC#N)C(=O)c35
OpenEye OEToolkits 2.0.7Cn1cc(cn1)Nc2nc3c(c(n2)NC4CCC(CC4)N5CCN(CC5)C(=O)OC)C(=O)N(C=C3)CC#N
CACTVS 3.385COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3nc(Nc4cnn(C)c4)nc5C=CN(CC#N)C(=O)c35
Name:methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
ChEMBL: CHEMBL5184305
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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