SEQ2FUN

BioLiP

PDB CCD ID: A1BY8
Number of entries in BioLiP: 6
Chemical formula: C27 H53 Br N3 O8 P
InChI: InChI=1S/C27H53BrN3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22(28)25(34)31-20-19-29-23(32)17-18-30-26(35)24(33)27(2,3)21-39-40(36,37)38/h22,24,33H,4-21H2,1-3H3,(H,29,32)(H,30,35)(H,31,34)(H2,36,37,38)/t22-,24-/m0/s1
InChIKey: WRZPJKRMVZRMQR-UPVQGACJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCCCCCCCCCCCCC[C@@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)Br
ACDLabs 14.52O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(Br)CCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCC[CH](Br)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385CCCCCCCCCCCCCC[C@H](Br)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 3.1.0.0CCCCCCCCCCCCCCC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)Br
Name:C16 alpha-bromoamide
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).