SEQ2FUN

BioLiP

PDB CCD ID: A1LU7
Number of entries in BioLiP: 4
Chemical formula: C27 H41 N9 O7
InChI: InChI=1S/C27H41N9O7/c28-11-5-4-9-18-24(41)34-17(10-6-12-31-27(29)30)23(40)32-15-21(37)33-20(14-22(38)39)26(43)36-19(25(42)35-18)13-16-7-2-1-3-8-16/h1-3,7-8,17-20H,4-6,9-15,28H2,(H,32,40)(H,33,37)(H,34,41)(H,35,42)(H,36,43)(H,38,39)(H4,29,30,31)/t17-,18-,19+,20+/m0/s1
InChIKey: NVHPXYIRNJFKTE-VNTMZGSJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2)CC(=O)O)CCCNC(=N)N)CCCCN
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCC[C@H]1C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)Cc2ccccc2)CC(=O)O
CACTVS 3.385NCCCC[CH]1NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CC(O)=O)NC(=O)CNC(=O)[CH](CCCNC(N)=N)NC1=O
Name:2-[(2~{R},5~{R},8~{S},11~{S})-8-(4-azanylbutyl)-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid
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).