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BioLiP

PDB CCD ID: 03D
Number of entries in BioLiP: 2
Chemical formula: C30 H49 N O5
InChI: InChI=1S/C30H49NO5/c1-20(2)15-28(34)29(35)25(17-21-9-5-3-6-10-21)31-30(36)24(16-23-13-14-23)19-27(33)26(32)18-22-11-7-4-8-12-22/h4,7-8,11-12,20-21,23-29,32-35H,3,5-6,9-10,13-19H2,1-2H3,(H,31,36)/t24-,25+,26+,27+,28+,29-/m1/s1
InChIKey: LRMIUNSMKAGCAH-ZGLCPUQGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC(CC1CCCCC1)C(O)C(O)CC(C)C)C(CC2CC2)CC(O)C(O)Cc3ccccc3
CACTVS 3.370CC(C)C[CH](O)[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CC2CC2)C[CH](O)[CH](O)Cc3ccccc3
OpenEye OEToolkits 1.7.2CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2CC2)C[C@@H]([C@H](Cc3ccccc3)O)O)O)O
CACTVS 3.370CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC2CC2)C[C@H](O)[C@@H](O)Cc3ccccc3
OpenEye OEToolkits 1.7.2CC(C)CC(C(C(CC1CCCCC1)NC(=O)C(CC2CC2)CC(C(Cc3ccccc3)O)O)O)O
Name:(2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide
ZINC: ZINC000003917041
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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