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BioLiP

PDB CCD ID: GHJ
Number of entries in BioLiP: 3
Chemical formula: C29 H53 N5 O7 S
InChI: InChI=1S/C29H53N5O7S/c1-15(2)11-20(22(35)12-18(7)25(36)33-23(17(5)6)27(38)30-13-16(3)4)31-26(37)21(14-42-8)32-28(39)24-19-9-10-40-29(19)41-34-24/h15-24,29,34-35H,9-14H2,1-8H3,(H,30,38)(H,31,37)(H,32,39)(H,33,36)/t18-,19-,20+,21+,22+,23+,24-,29+/m1/s1
InChIKey: FHZUZMVZKPPWHG-VRUQXOILSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CC(C(CC(C)C(=O)NC(C(C)C)C(=O)NCC(C)C)O)NC(=O)C(CSC)NC(=O)C1C2CCOC2ON1
OpenEye OEToolkits 2.0.6C[C@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CSC)NC(=O)[C@H]1[C@H]2CCO[C@H]2ON1)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C
CACTVS 3.385CSC[C@H](NC(=O)[C@@H]1NO[C@@H]2OCC[C@H]12)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C
CACTVS 3.385CSC[CH](NC(=O)[CH]1NO[CH]2OCC[CH]12)C(=O)N[CH](CC(C)C)[CH](O)C[CH](C)C(=O)N[CH](C(C)C)C(=O)NCC(C)C
ACDLabs 12.01N1C(C2C(O1)OCC2)C(=O)NC(CSC)C(=O)NC(CC(C)C)C(CC(C(=O)NC(C(=O)NCC(C)C)C(C)C)C)O
Name:(3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide
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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