SEQ2FUN

BioLiP

PDB CCD ID: A1LU4
Number of entries in BioLiP: 4
Chemical formula: C27 H40 N8 O7
InChI: InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18+,19+,22-/m0/s1
InChIKey: AMLYAMJWYAIXIA-JYLXEMOASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH]1N(C)C(=O)[CH](Cc2ccccc2)NC(=O)[CH](CC(O)=O)NC(=O)CNC(=O)[CH](CCCNC(N)=N)NC1=O
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)C(C)C)C)Cc2ccccc2)CC(=O)O
OpenEye OEToolkits 2.0.7CC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1C)Cc2ccccc2)CC(=O)O)CCCNC(=N)N
CACTVS 3.385CC(C)[C@@H]1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O
Name:2-[(2~{R},5~{R},8~{S},11~{S})-11-(3-carbamimidamidopropyl)-7-methyl-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-8-propan-2-yl-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).