SEQ2FUN

BioLiP

PDB CCD ID: C1D
Number of entries in BioLiP: 1
Chemical formula: C20 H30 Cl F2 N7 O
InChI: InChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13?,14?,17-,19?/m1/s1
InChIKey: MQHPMJMCBRFLML-GGZDVPIDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(CCC(N1)N)CNCCN2C(C(=NC=C2Cl)NCC(c3ccccn3)(F)F)O
CACTVS 3.341C[CH]1N[CH](N)CC[CH]1CNCCN2[CH](O)C(=NC=C2Cl)NCC(F)(F)c3ccccn3
CACTVS 3.341C[C@H]1N[C@@H](N)CC[C@H]1CNCCN2[C@@H](O)C(=NC=C2Cl)NCC(F)(F)c3ccccn3
ACDLabs 10.04FC(F)(c1ncccc1)CNC2=NC=C(Cl)N(C2O)CCNCC3C(NC(N)CC3)C
Name:1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL
DrugBank: DB07515
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).