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BioLiP

PDB CCD ID: FAF
Number of entries in BioLiP: 2
Chemical formula: C17 H24 N2 O3
InChI: InChI=1S/C17H24N2O3/c1-12(2)9-16(18-13(3)21)17(22)19-15(11-20)10-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,18,21)(H,19,22)/t15-,16-/m0/s1
InChIKey: QRDDFQYJOFVDNR-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)C=O
CACTVS 3.341CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C=O
ACDLabs 10.04O=C(NC(C(=O)NC(C=O)Cc1ccccc1)CC(C)C)C
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C=O)NC(=O)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(Cc1ccccc1)C=O)NC(=O)C
Name:2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE
DrugBank: DB07749
ZINC: ZINC000003874344
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)(download the PDF file).
  • 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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