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BioLiP

PDB CCD ID: VAS
Number of entries in BioLiP: 0
Chemical formula: C15 H29 N O3
InChI: InChI=1S/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/t12-,13-,14-/m0/s1
InChIKey: SRFUYEFGHOTBHV-IHRRRGAJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O)=O
ACDLabs 12.01O=C(O)C(C(C)C)CC(O)C(N)CC1CCCCC1
CACTVS 3.370CC(C)[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)O
OpenEye OEToolkits 1.7.6CC(C)C(CC(C(CC1CCCCC1)N)O)C(=O)O
Name:(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoic acid
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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