SEQ2FUN

BioLiP

PDB CCD ID: GVZ
Number of entries in BioLiP: 2
Chemical formula: C35 H56 N4 O7
InChI: InChI=1S/C35H56N4O7/c1-23(36-31(40)22-39-16-18-46-19-17-39)33(42)38-30(20-24-12-14-27(45-4)15-13-24)34(43)37-29(32(41)35(2,3)44)21-26-10-7-9-25-8-5-6-11-28(25)26/h12-15,23,25-26,28-30,32,41,44H,5-11,16-22H2,1-4H3,(H,36,40)(H,37,43)(H,38,42)/t23-,25-,26-,28+,29-,30-,32+/m0/s1
InChIKey: CLFQUACBTNEXIX-XLKYJUFASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CC2CCCC3C2CCCC3)C(C(C)(C)O)O)NC(=O)CN4CCOCC4
CACTVS 3.385COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](C[CH]3CCC[CH]4CCCC[CH]34)[CH](O)C(C)(C)O)cc1
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](C[C@@H]2CCC[C@H]3[C@H]2CCCC3)[C@H](C(C)(C)O)O)NC(=O)CN4CCOCC4
CACTVS 3.385COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@@H]3CCC[C@@H]4CCCC[C@@H]34)[C@@H](O)C(C)(C)O)cc1
Name:(2~{S})-~{N}-[(2~{S},3~{R})-1-[(1~{S},4~{a}~{S},8~{a}~{R})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-1-yl]-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
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).