BioLiP

PDB

BioLiP

PDB CCD ID:

2GH

Number of entries in BioLiP:

Chemical formula:

C14 H29 N2 O7 P

InChI:

InChI=1S/C14H29N2O7P/c1-4-5-6-8-15-11(17)7-9-16-13(19)12(18)14(2,3)10-23-24(20,21)22/h12,18H,4-10H2,1-3H3,(H,15,17)(H,16,19)(H2,20,21,22)/t12-/m0/s1

InChIKey:

YNPRWOBMMGRKHD-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01	O=P(OCC(C(O)C(=O)NCCC(=O)NCCCCC)(C)C)(O)O
CACTVS 3.385	CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6	CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 1.7.6	CCCCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

Name:

N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-pentyl-beta-alaninamide

ZINC:

ZINC000098208170

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).