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BioLiP

PDB CCD ID: GKX
Number of entries in BioLiP: 8
Chemical formula: C20 H29 N O3
InChI: InChI=1S/C20H29NO3/c22-19(14-8-7-11-16-9-3-1-4-10-16)21-18(20(23)24)15-17-12-5-2-6-13-17/h2,5-6,12-13,16,18H,1,3-4,7-11,14-15H2,(H,21,22)(H,23,24)/t18-/m0/s1
InChIKey: HMRCCMCZAAWOCJ-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)CCCCC2CCCCC2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCCCC2CCCCC2
CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC2CCCCC2
CACTVS 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)CCCCC2CCCCC2
Name:(2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic 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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