SEQ2FUN

BioLiP

PDB CCD ID: H9B
Number of entries in BioLiP: 2
Chemical formula: C21 H24 F3 N3 O
InChI: InChI=1S/C21H24F3N3O/c1-2-18(26)19(28)27-20(12-25)11-17(20)15-5-3-13(4-6-15)14-7-9-16(10-8-14)21(22,23)24/h3-10,17-18H,2,11-12,25-26H2,1H3,(H,27,28)/t17-,18+,20+/m1/s1
InChIKey: HMCDKUBGFVFWGK-HBFSDRIKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](N)C(=O)N[C]1(CN)C[CH]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.6CCC(C(=O)NC1(CC1c2ccc(cc2)c3ccc(cc3)C(F)(F)F)CN)N
OpenEye OEToolkits 2.0.6CC[C@@H](C(=O)N[C@@]1(C[C@@H]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F)CN)N
CACTVS 3.385CC[C@H](N)C(=O)N[C@]1(CN)C[C@@H]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F
Name:(2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide
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).