SEQ2FUN

BioLiP

PDB CCD ID: A1AMN
Number of entries in BioLiP: 1
Chemical formula: C19 H36 N5 O10 P
InChI: InChI=1S/C19H36N5O10P/c1-12(2)15(24-11-25)17(29)23-9-14(27)21-8-7-20-13(26)5-6-22-18(30)16(28)19(3,4)10-34-35(31,32)33/h11-12,15-16,28H,5-10H2,1-4H3,(H,20,26)(H,21,27)(H,22,30)(H,23,29)(H,24,25)(H2,31,32,33)/t15-,16-/m0/s1
InChIKey: GDYWXJHQLCXGCW-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)NC=O
CACTVS 3.385CC(C)[CH](NC=O)C(=O)NCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)CNC(=O)C(NC=O)C(C)C
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)NCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)NC=O
CACTVS 3.385CC(C)[C@H](NC=O)C(=O)NCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
Name:N-formyl-L-valyl-N-[2-({N-[(2S)-2-hydroxy-4-{[(S)-hydroxy(oxo)-lambda~5~-phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]glycinamide
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).