BioLiP

PDB

BioLiP

PDB CCD ID:

SOO

Number of entries in BioLiP:

Chemical formula:

C19 H35 N2 O8 P S

InChI:

InChI=1S/C19H35N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h8-9,17,24H,4-7,10-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/b9-8+/t17-/m1/s1

InChIKey:

OTEZXIWUZIHTBI-KBOKABMXSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0	CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 1.7.0	CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O
CACTVS 3.352	CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 11.02	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)/C=C/CCCCC

Name:

S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate

ZINC:

ZINC000058651304

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).