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BioLiP

PDB CCD ID: PN4
Number of entries in BioLiP: 7
Chemical formula: C14 H28 N2 O4
InChI: InChI=1S/C14H28N2O4/c1-4-5-6-8-15-11(18)7-9-16-13(20)12(19)14(2,3)10-17/h12,17,19H,4-10H2,1-3H3,(H,15,18)(H,16,20)/t12-/m0/s1
InChIKey: HWNKKPMQPCHGBA-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
CACTVS 3.370CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
ACDLabs 12.01O=C(NCCC(=O)NCCCCC)C(O)C(C)(C)CO
OpenEye OEToolkits 1.7.6CCCCCNC(=O)CCNC(=O)C(C(C)(C)CO)O
OpenEye OEToolkits 1.7.6CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O
Name:(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide;
N-Pentylpantothenamide
ChEMBL: CHEMBL447943
ZINC: ZINC000006716044
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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