BioLiP

PDB

BioLiP

PDB CCD ID:

MV1

Number of entries in BioLiP:

Chemical formula:

C18 H36 N2 O4

InChI:

InChI=1S/C18H36N2O4/c1-4-5-6-7-8-9-10-12-19-15(22)11-13-20-17(24)16(23)18(2,3)14-21/h16,21,23H,4-14H2,1-3H3,(H,19,22)(H,20,24)/t16-/m1/s1

InChIKey:

OAZREYBYPROKTB-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCCCCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
ACDLabs 12.01	O=C(NCCC(=O)NCCCCCCCCC)C(O)C(C)(C)CO
OpenEye OEToolkits 1.7.0	CCCCCCCCCNC(=O)CCNC(=O)C(C(C)(C)CO)O
OpenEye OEToolkits 1.7.0	CCCCCCCCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO)O
CACTVS 3.370	CCCCCCCCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO

Name:

(2S)-2,4-dihydroxy-3,3-dimethyl-N-[3-(nonylamino)-3-oxopropyl]butanamide

ZINC:

ZINC000098209191

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).