SEQ2FUN

BioLiP

PDB CCD ID: T01
Number of entries in BioLiP: 1
Chemical formula: C20 H25 F N3 O13 P
InChI: InChI=1S/C20H25FN3O13P/c21-11-3-1-10(2-4-11)17(28)23-12(18(29)30)5-7-15(25)22-14(20(33)34)9-37-38(35,36)24-13(19(31)32)6-8-16(26)27/h1-4,12-14H,5-9H2,(H,22,25)(H,23,28)(H,26,27)(H,29,30)(H,31,32)(H,33,34)(H2,24,35,36)/t12-,13-,14-/m0/s1
InChIKey: MVGKQICKXWWQHS-IHRRRGAJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NC(CCC(=O)NC(COP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H](COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F
CACTVS 3.370OC(=O)CC[CH](N[P](O)(=O)OC[CH](NC(=O)CC[CH](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O
CACTVS 3.370OC(=O)CC[C@H](N[P](O)(=O)OC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O
ACDLabs 12.01O=C(c1ccc(F)cc1)NC(C(=O)O)CCC(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O
Name:N-(4-fluorobenzoyl)-L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
ZINC: ZINC000043208703
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).