BioLiP

PDB

BioLiP

PDB CCD ID:

HJ5

Number of entries in BioLiP:

Chemical formula:

C24 H32 N3 O4 P

InChI:

InChI=1S/C24H30N3O4P/c1-2-9-20(17-32(30,31)22(25)15-14-18-10-5-3-6-11-18)24(29)27-21(23(26)28)16-19-12-7-4-8-13-19/h1,3-8,10-13,20-22H,9,14-17,25H2,(H2,26,28)(H,27,29)(H,30,31)/p+2/t20-,21+,22-/m1/s1

InChIKey:

QCPJTEUURKCRNT-BHIFYINESA-P

SMILES:

Software	SMILES
CACTVS 3.385	[NH3+][C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC#C)C(=O)N[C@@H](Cc2ccccc2)C([NH3+])=O
CACTVS 3.385	[NH3+][CH](CCc1ccccc1)[P](O)(=O)C[CH](CC#C)C(=O)N[CH](Cc2ccccc2)C([NH3+])=O
OpenEye OEToolkits 2.0.6	C#CC[C@H](CP(=O)([C@H](CCc1ccccc1)[NH3+])O)C(=O)N[C@@H](Cc2ccccc2)C(=O)[NH3+]
OpenEye OEToolkits 2.0.6	C#CCC(CP(=O)(C(CCc1ccccc1)[NH3+])O)C(=O)NC(Cc2ccccc2)C(=O)[NH3+]

Name:

[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium

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).