BioLiP

PDB

BioLiP

PDB CCD ID:

AFY

Number of entries in BioLiP:

Chemical formula:

C16 H29 N2 O10 P S

InChI:

InChI=1S/C16H29N2O10PS/c1-15(2,8-28-29(24,25)26)13(22)14(23)18-4-3-11(19)17-5-6-30-16(7-12(20)21)9-27-10-16/h13,22H,3-10H2,1-2H3,(H,17,19)(H,18,23)(H,20,21)(H2,24,25,26)/t13-/m0/s1

InChIKey:

WYVQKYVITQEIME-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC1(COC1)CC(O)=O
OpenEye OEToolkits 2.0.6	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC1(COC1)CC(=O)O)O
OpenEye OEToolkits 2.0.6	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC1(COC1)CC(=O)O)O
ACDLabs 12.01	C(SC1(CC(O)=O)COC1)CNC(CCNC(C(C(C)(C)COP(O)(O)=O)O)=O)=O
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC1(COC1)CC(O)=O

Name:

(3-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}oxetan-3-yl)acetic acid

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).