BioLiP

PDB

BioLiP

PDB CCD ID:

RNH

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.370	CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
OpenEye OEToolkits 1.7.2	CCCCCCCNC(=O)CCNC(=O)C(C(C)(C)CO)O
ACDLabs 12.01	O=C(NCCC(=O)NCCCCCCC)C(O)C(C)(C)CO
OpenEye OEToolkits 1.7.2	CCCCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O
CACTVS 3.370	CCCCCCCNC(=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, Lydia 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).