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BioLiP

PDB CCD ID: RNH
Number of entries in BioLiP: 1
Chemical formula: C16 H32 N2 O4
InChI: InChI=1S/C16H32N2O4/c1-4-5-6-7-8-10-17-13(20)9-11-18-15(22)14(21)16(2,3)12-19/h14,19,21H,4-12H2,1-3H3,(H,17,20)(H,18,22)/t14-/m0/s1
InChIKey: HHAVGBXLGVYXFF-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
OpenEye OEToolkits 1.7.2CCCCCCCNC(=O)CCNC(=O)C(C(C)(C)CO)O
ACDLabs 12.01O=C(NCCC(=O)NCCCCCCC)C(O)C(C)(C)CO
OpenEye OEToolkits 1.7.2CCCCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O
CACTVS 3.370CCCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
Name:(2R)-N-[3-(heptylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide;
N-heptylpantothenamide
ChEMBL: CHEMBL2408816
ZINC: ZINC000009574279
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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