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BioLiP

PDB CCD ID: IY3
Number of entries in BioLiP: 2
Chemical formula: C28 H50 N10 O4
InChI: InChI=1S/C28H50N10O4/c29-13-4-1-11-22(26(41)35-15-6-3-10-21(25(32)40)38-28(33)34)37-27(42)23(12-2-5-14-30)36-24(39)17-19-8-7-9-20(16-19)18-31/h7-9,16,21-23H,1-6,10-15,17-18,29-31H2,(H2,32,40)(H,35,41)(H,36,39)(H,37,42)(H4,33,34,38)/t21-,22+,23+/m1/s1
InChIKey: ZUXRIDXDRJUBMD-VJBWXMMDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCC[CH](NC(=O)Cc1cccc(CN)c1)C(=O)N[CH](CCCCN)C(=O)NCCCC[CH](NC(N)=N)C(N)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)CN)CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCCCCC(C(=O)N)NC(=N)N
CACTVS 3.385NCCCC[C@H](NC(=O)Cc1cccc(CN)c1)C(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@@H](NC(N)=N)C(N)=O
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1cccc(c1)CN)C(=O)N
Name:(2~{S})-2-[2-[3-(aminomethyl)phenyl]ethanoylamino]-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-[[(5~{R})-6-azanyl-5-carbamimidamido-6-oxidanylidene-hexyl]amino]-1-oxidanylidene-hexan-2-yl]hexanamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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