SEQ2FUN

BioLiP

PDB CCD ID: Z53
Number of entries in BioLiP: 28
Chemical formula: C31 H35 F3 N4 O3
InChI: InChI=1S/C31H35F3N4O3/c1-3-20(2)28-29(40)36(18-22-17-21-9-4-5-10-23(21)25-12-7-6-11-24(22)25)19-26-37(16-13-27(39)38(26)28)30(41)35-15-8-14-31(32,33)34/h4-7,9-12,17,20,26,28H,3,8,13-16,18-19H2,1-2H3,(H,35,41)/t20-,26+,28-/m0/s1
InChIKey: LRRHDBKPDZEZJJ-GFNGZDJJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](C)[CH]1N2[CH](CN(Cc3cc4ccccc4c5ccccc35)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCCCC(F)(F)F)Cc3cc4ccccc4c5c3cccc5
OpenEye OEToolkits 2.0.7CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCCC(F)(F)F)Cc3cc4ccccc4c5c3cccc5
CACTVS 3.385CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3cc4ccccc4c5ccccc35)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F
Name:(6S,9aS)-6-[(2S)-butan-2-yl]-4,7-bis(oxidanylidene)-8-(phenanthren-9-ylmethyl)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;
2-(4-(3-tert-butyl-5-(3-thiazol-2-ylureido)-1H-pyrazol-1-yl)phenyl)acetic acid
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).