SEQ2FUN

BioLiP

PDB CCD ID: AEE
Number of entries in BioLiP: 4
Chemical formula: C27 H32 N6
InChI: InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN1CCN(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc4N[C@H](C)c5ccccc5
ACDLabs 10.04n2c(NC(c1ccccc1)C)c3cc(nc3nc2)c4ccc(cc4)CN5CCN(CC)CC5
CACTVS 3.341CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[C@H](C)c5ccccc5)c4c3
CACTVS 3.341CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[CH](C)c5ccccc5)c4c3
OpenEye OEToolkits 1.5.0CCN1CCN(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc4NC(C)c5ccccc5
Name:6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-PHENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
ChEMBL: CHEMBL587723
DrugBank: DB12558
ZINC: ZINC000022453679
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).