SEQ2FUN

BioLiP

PDB CCD ID: OV1
Number of entries in BioLiP: 7
Chemical formula: C25 H49 N3 O6 S
InChI: InChI=1S/C25H49N3O6S/c1-8-9-10-11-21(30)28-22(17(4)5)25(33)26-19(12-13-35(7)34)24(32)27-20(14-16(2)3)23(31)18(6)15-29/h16-20,22-23,29,31H,8-15H2,1-7H3,(H,26,33)(H,27,32)(H,28,30)/t18-,19+,20+,22+,23+,35-/m1/s1
InChIKey: LBVOFIKOXKWSTC-WFKZTUFRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC[S@@](C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO
ACDLabs 12.01O=C(NC(C(=O)NC(CC(C)C)C(O)C(C)CO)CCS(=O)C)C(NC(=O)CCCCC)C(C)C
OpenEye OEToolkits 1.7.6CCCCCC(=O)NC(C(C)C)C(=O)NC(CCS(=O)C)C(=O)NC(CC(C)C)C(C(C)CO)O
OpenEye OEToolkits 1.7.6CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC[S@](=O)C)C(=O)N[C@@H](CC(C)C)[C@H]([C@H](C)CO)O
CACTVS 3.370CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CC[S](C)=O)C(=O)N[CH](CC(C)C)[CH](O)[CH](C)CO
Name:N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino}-4-[(R)-methylsulfinyl]-1-oxobutan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]hexanamide;
Carmaphycin A, bound form
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).