SEQ2FUN

BioLiP

PDB CCD ID: AFJ
Number of entries in BioLiP: 6
Chemical formula: C25 H49 N3 O4 S
InChI: InChI=1S/C25H49N3O4S/c1-8-9-13-26-24(31)19(6)16-22(29)21(15-18(4)5)28-25(32)20(12-14-33-7)27-23(30)11-10-17(2)3/h17-22,29H,8-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20+,21+,22+/m1/s1
InChIKey: XTRMRNMVFXWTCC-MLNNCEHLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)CC(C(CC(C)C)NC(=O)C(CCSC)NC(=O)CCC(C)C)O
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C)O
CACTVS 3.341CCCCNC(=O)[CH](C)C[CH](O)[CH](CC(C)C)NC(=O)[CH](CCSC)NC(=O)CCC(C)C
ACDLabs 10.04O=C(NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NCCCC)C)CCSC)CCC(C)C
Name:(2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide;
(2R,4S,5S)-4-Hydroxy-2,7-dimethyl-5-[(S)-2-(4-methyl-pentanoylamino)-4-methylsulfanyl-butyrylamino]-octanoic acid butylamide
ChEMBL: CHEMBL461606
ZINC: ZINC000039145436
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).