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BioLiP

PDB CCD ID: U0E
Number of entries in BioLiP: 18
Chemical formula: C28 H52 N8 O6
InChI: InChI=1S/C28H52N8O6/c1-16(2)19(15-23(38)22(34-17(3)37)14-18-8-5-4-6-9-18)26(41)36-21(11-12-24(29)39)27(42)35-20(25(30)40)10-7-13-33-28(31)32/h16,18-23,38H,4-15H2,1-3H3,(H2,29,39)(H2,30,40)(H,34,37)(H,35,42)(H,36,41)(H4,31,32,33)/t19-,20-,21-,22-,23-/m0/s1
InChIKey: XTOQWMLQBSGKOK-VUBDRERZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[CH](C[CH](O)[CH](CC1CCCCC1)NC(C)=O)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=N)C(N)=O
OpenEye OEToolkits 1.5.0CC(C)C(CC(C(CC1CCCCC1)NC(=O)C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N
OpenEye OEToolkits 1.5.0CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N
CACTVS 3.341CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
ACDLabs 10.04O=C(N)C(NC(=O)C(NC(=O)C(C(C)C)CC(O)C(NC(=O)C)CC1CCCCC1)CCC(=O)N)CCCNC(=[N@H])N
Name:N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE
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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