SEQ2FUN

BioLiP

PDB CCD ID: J5F
Number of entries in BioLiP: 1
Chemical formula: C30 H37 N3 O
InChI: InChI=1S/C30H37N3O/c1-4-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)33(20-28(31)21(3)5-2)30(34)27-19-26(27)29-9-6-7-18-32-29/h6-7,9-18,21,26-28H,4-5,8,19-20,31H2,1-3H3/t21-,26+,27+,28+/m0/s1
InChIKey: OBGKRTYDTRUMGO-RFNYNIMXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCc1ccc(cc1)c2ccc(cc2)N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c4ccccn4
OpenEye OEToolkits 2.0.7CCCc1ccc(cc1)c2ccc(cc2)N(CC(C(C)CC)N)C(=O)C3CC3c4ccccn4
CACTVS 3.385CCCc1ccc(cc1)c2ccc(cc2)N(C[CH](N)[CH](C)CC)C(=O)[CH]3C[CH]3c4ccccn4
OpenEye OEToolkits 2.0.7CCCc1ccc(cc1)c2ccc(cc2)N(C[C@H]([C@@H](C)CC)N)C(=O)[C@@H]3C[C@H]3c4ccccn4
Name:(1R,2R)-N-[(2S,3S)-2-azanyl-3-methyl-pentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-yl-cyclopropane-1-carboxamide
ChEMBL: CHEMBL3401461
ZINC: ZINC000072316693
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).