BioLiP

PDB

BioLiP

PDB CCD ID:

JIH

Number of entries in BioLiP:

Chemical formula:

C26 H26 Cl F N3 O7 P

InChI:

InChI=1S/C26H26ClFN3O7P/c27-15-25(33)30-21-3-1-2-19(12-21)16-29-26(34)23(31-24(32)14-18-4-8-20(28)9-5-18)13-17-6-10-22(11-7-17)38-39(35,36)37/h1-12,23H,13-16H2,(H,29,34)(H,30,33)(H,31,32)(H2,35,36,37)/t23-/m0/s1

InChIKey:

WSEFGYSEXKXLRO-QHCPKHFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[P](O)(=O)Oc1ccc(C[CH](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3cccc(NC(=O)CCl)c3)cc1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)NC(=O)CCl)CNC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F
CACTVS 3.385	O[P](O)(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3cccc(NC(=O)CCl)c3)cc1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)NC(=O)CCl)CNC(=O)C(Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F

Name:

[4-[(2~{S})-3-[[3-(2-chloranylethanoylamino)phenyl]methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate

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).