SEQ2FUN

BioLiP

PDB CCD ID: QQ2
Number of entries in BioLiP: 2
Chemical formula: C24 H27 Cl N6 O2
InChI: InChI=1S/C24H27ClN6O2/c1-17-4-9-21(25)22(12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m1/s1
InChIKey: FIRZNFNHYVXQPP-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)OCC(CN(C)C)O)Cl
ACDLabs 10.04Clc1ccc(cc1N(c3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3)CC#N)C
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)OC[C@@H](CN(C)C)O)Cl
CACTVS 3.341CN(C)C[CH](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3cc(C)ccc3Cl)cc1
CACTVS 3.341CN(C)C[C@@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3cc(C)ccc3Cl)cc1
Name:[(2-CHLORO-5-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO]ACETONITRILE
ZINC: ZINC000000602482
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).