BioLiP

PDB

BioLiP

PDB CCD ID:

PN2

Number of entries in BioLiP:

Chemical formula:

C14 H26 N3 O8 P S

InChI:

InChI=1S/C14H26N3O8PS/c1-14(2,9-25-26(22,23)24-8-10(15)7-18)12(20)13(21)17-4-3-11(19)16-5-6-27/h12,20,27H,3-6,8-9,15H2,1-2H3,(H,16,19)(H,17,21)(H,22,23)/t12-/m0/s1

InChIKey:

ZGRYNLLRYMHWCW-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)(CO[P@@](O)(=O)OCC(N)=C=O)[C@@H](O)C(=O)NCCC(=O)NCCS
CACTVS 3.341	CC(C)(CO[P](O)(=O)OCC(N)=C=O)[CH](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0	CC(C)(COP(=O)(O)OCC(=C=O)N)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0	CC(C)(CO[P@](=O)(O)OCC(=C=O)N)[C@H](C(=O)NCCC(=O)NCCS)O
ACDLabs 10.04	O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OCC(=C=O)/N

Name:

4'-(3-AMINOPROPIONIC) PHOSPHOPANTETHEINE;
2-AMINO-3-(HYDROXY-(3-HYDROXY-3-[2-(MERCAPTO-ETHYLCARBAMOYL]-2,2-DIMETHYL-PROPOXY-PHOSPHORYLOXY)-PROPIONIC ACID

ZINC:

ZINC000033409231

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).