BioLiP

PDB

BioLiP

PDB CCD ID:

PM4

Number of entries in BioLiP:

Chemical formula:

C17 H33 N2 O7 P S

InChI:

InChI=1S/C17H33N2O7PS/c1-4-5-6-7-14(21)28-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-26-27(24)25/h15,22,27H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H,24,25)/t15-/m0/s1

InChIKey:

RXYQLYCKZTXHTF-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.5	CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)O)O
OpenEye OEToolkits 1.7.5	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@H](=O)O)O
CACTVS 3.385	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[PH](O)=O
CACTVS 3.385	CCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[PH](O)=O
ACDLabs 10.04	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)O)CCCCC

Name:

S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIOATE

DrugBank:

DB08404

ZINC:

ZINC000053683128

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).