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BioLiP

PDB CCD ID: 0HT
Number of entries in BioLiP: 1
Chemical formula: C28 H48 N4 O5
InChI: InChI=1S/C28H48N4O5/c1-8-19(6)25(27(35)31-22(28(36)37-7)15-20-12-10-9-11-13-20)32-26(34)24(18(4)5)30-16-23(33)21(29)14-17(2)3/h9-13,17-19,21-25,30,33H,8,14-16,29H2,1-7H3,(H,31,35)(H,32,34)/t19-,21-,22-,23-,24-,25-/m0/s1
InChIKey: JAELWYBMQVXTOC-ACUVNOOJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH](NC[CH](O)[CH](N)CC(C)C)C(C)C)C(=O)N[CH](Cc1ccccc1)C(=O)OC
ACDLabs 12.01O=C(OC)C(NC(=O)C(NC(=O)C(NCC(O)C(N)CC(C)C)C(C)C)C(C)CC)Cc1ccccc1
OpenEye OEToolkits 1.7.0CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)NC(=O)[C@H](C(C)C)NC[C@@H]([C@H](CC(C)C)N)O
OpenEye OEToolkits 1.7.0CCC(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC)NC(=O)C(C(C)C)NCC(C(CC(C)C)N)O
Name:methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate
ZINC: ZINC000098207812
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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