SEQ2FUN

BioLiP

PDB CCD ID: 5NH
Number of entries in BioLiP: 1
Chemical formula: C39 H58 N6 O8
InChI: InChI=1S/C39H58N6O8/c1-7-8-19-28(33(47)35(49)40-23-29(46)42-30(36(50)44(5)6)24-15-11-9-12-16-24)41-34(48)32-26-20-21-27(22-26)45(32)37(51)31(25-17-13-10-14-18-25)43-38(52)53-39(2,3)4/h9,11-12,15-16,25-28,30-32H,7-8,10,13-14,17-23H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26-,27+,28-,30-,31-,32-/m0/s1
InChIKey: YGRWTFVDMXHDOB-KTARVVEZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)NC(=O)C2C3CCC(C3)N2C(=O)C(C4CCCCC4)NC(=O)OC(C)(C)C
CACTVS 3.341CCCC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCC3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c4ccccc4
OpenEye OEToolkits 1.5.0CCCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](c1ccccc1)C(=O)N(C)C)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)[C@H](C4CCCCC4)NC(=O)OC(C)(C)C
CACTVS 3.341CCCC[CH](NC(=O)[CH]1[CH]2CC[CH](C2)N1C(=O)[CH](NC(=O)OC(C)(C)C)C3CCCCC3)C(=O)C(=O)NCC(=O)N[CH](C(=O)N(C)C)c4ccccc4
ACDLabs 10.04O=C(N2C(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)CCCC)C3CC2CC3)C(NC(=O)OC(C)(C)C)C4CCCCC4
Name:1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMINO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE
ZINC: ZINC000058627098
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).