SEQ2FUN

BioLiP

PDB CCD ID: GYD
Number of entries in BioLiP: 0
Chemical formula: C29 H52 N10 O6
InChI: InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m1/s1
InChIKey: FTNICLJXPYLDAH-DHIUTWEWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[CH](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
OpenEye OEToolkits 2.0.6c1cc(c(cc1O)O)CC(=O)NC(CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)C(CCCNC(=N)N)N
CACTVS 3.385N[C@H](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
ACDLabs 12.01N(C(Cc1c(cc(O)cc1)O)=O)C(C(=O)NCCCCCNCCCNCCCNC(C(N)CCCN\C(=N)N)=O)CC(=O)N
OpenEye OEToolkits 2.0.6[H]/N=C(\N)/NCCC[C@H](C(=O)NCCCNCCCNCCCCCNC(=O)[C@@H](CC(=O)N)NC(=O)Cc1ccc(cc1O)O)N
Name:N~1~-{5-[(3-{[3-(D-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-D-aspartamide
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).