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BioLiP

PDB CCD ID: U9X
Number of entries in BioLiP: 1
Chemical formula: C34 H60 N4 O7
InChI: InChI=1S/C34H60N4O7/c1-13-23(8)31(37(10)11)34(43)45-28(18-22(6)7)33(42)36-25(16-20(2)3)32(41)35-24(9)14-15-29(39)38-26(17-21(4)5)27(44-12)19-30(38)40/h19-26,28,31H,13-18H2,1-12H3,(H,35,41)(H,36,42)/t23-,24-,25-,26-,28-,31-/m0/s1
InChIKey: QKERMDKGLIBAHM-VZNHIJNGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](C)[CH](N(C)C)C(=O)O[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](C)CCC(=O)N1[CH](CC(C)C)C(=CC1=O)OC
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)CCC(=O)N1[C@H](C(=CC1=O)OC)CC(C)C)N(C)C
OpenEye OEToolkits 2.0.7CCC(C)C(C(=O)OC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)CCC(=O)N1C(C(=CC1=O)OC)CC(C)C)N(C)C
CACTVS 3.385CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)CCC(=O)N1[C@@H](CC(C)C)C(=CC1=O)OC
Name:[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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