BioLiP

PDB

BioLiP

PDB CCD ID:

A1L7C

Number of entries in BioLiP:

Chemical formula:

C15 H30 N3 O8 P

InChI:

InChI=1S/C15H30N3O8P/c1-11(19)16-7-4-5-8-17-12(20)6-9-18-14(22)13(21)15(2,3)10-26-27(23,24)25/h13,21H,4-10H2,1-3H3,(H,16,19)(H,17,20)(H,18,22)(H2,23,24,25)/t13-/m0/s1

InChIKey:

WELIAYKYJCYRGJ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)NCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7	CC(=O)NCCCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
CACTVS 3.385	CC(=O)NCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385	CC(=O)NCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O

Name:

[(3~{R})-4-[[3-(4-acetamidobutylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] 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).