BioLiP

PDB

BioLiP

PDB CCD ID:

YCT

Number of entries in BioLiP:

Chemical formula:

C17 H34 N3 O9 P

InChI:

InChI=1S/C17H34N3O9P/c1-11(2)9-12(18)16(24)28-8-7-19-13(21)5-6-20-15(23)14(22)17(3,4)10-29-30(25,26)27/h11-12,14,22H,5-10,18H2,1-4H3,(H,19,21)(H,20,23)(H2,25,26,27)/t12-,14-/m0/s1

InChIKey:

MUSPDHOUGBMSMQ-JSGCOSHPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)N
CACTVS 3.385	CC(C)C[C@H](N)C(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCOC(=O)C(N)CC(C)C
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)N
CACTVS 3.385	CC(C)C[CH](N)C(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O

Name:

2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate

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).