SEQ2FUN

BioLiP

PDB CCD ID: A1AWG
Number of entries in BioLiP: 1
Chemical formula: C32 H33 N5 O4
InChI: InChI=1S/C32H33N5O4/c1-22(20-25-11-6-10-23-8-2-4-13-27(23)25)34-32(41)28-14-5-3-9-24(28)15-16-30(39)36-37-31(40)18-17-29(38)35-26-12-7-19-33-21-26/h2-14,19,21-22H,15-18,20H2,1H3,(H,34,41)(H,35,38)(H,36,39)(H,37,40)/t22-/m1/s1
InChIKey: RUTWXOPIDMUTLS-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(Cc1cccc2c1cccc2)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)Nc4cccnc4
CACTVS 3.385C[CH](Cc1cccc2ccccc12)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)Nc4cccnc4
OpenEye OEToolkits 2.0.7C[C@H](Cc1cccc2c1cccc2)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)Nc4cccnc4
ACDLabs 12.01O=C(Nc1cccnc1)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)Cc1cccc2ccccc21
CACTVS 3.385C[C@H](Cc1cccc2ccccc12)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)Nc4cccnc4
Name:N-[(2R)-1-(naphthalen-1-yl)propan-2-yl]-2-[3-oxo-3-(2-{4-oxo-4-[(pyridin-3-yl)amino]butanoyl}hydrazin-1-yl)propyl]benzamide
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).