SEQ2FUN

BioLiP

PDB CCD ID: 86A
Number of entries in BioLiP: 3
Chemical formula: C22 H29 N4 O6 P
InChI: InChI=1S/C22H29N4O6P/c1-14(2)20(26-18(27)12-11-15-7-4-3-5-8-15)33(30,31)32-19(21(28)29)16-9-6-10-17(13-16)25-22(23)24/h3-10,13-14,19-20H,11-12H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H4,23,24,25)/t19-,20+/m0/s1
InChIKey: FCWKSOJGKKFIAW-VQTJNVASSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(C(C)C)NC(=O)CCc2ccccc2)O
CACTVS 3.341CC(C)[C@H](NC(=O)CCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2cccc(NC(N)=N)c2
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\Nc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](C(C)C)NC(=O)CCc2ccccc2)O
ACDLabs 10.04O=C(NC(C(C)C)P(=O)(O)OC(c1cc(NC(=[N@H])N)ccc1)C(=O)O)CCc2ccccc2
CACTVS 3.341CC(C)[CH](NC(=O)CCc1ccccc1)[P](O)(=O)O[CH](C(O)=O)c2cccc(NC(N)=N)c2
Name:(2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-HYDROXY{(1R)-2-METHYL-1-[(3-PHENYLPROPANOYL)AMINO]PROPYL}PHOSPHORYL]OXY}ACETIC ACID
ZINC: ZINC000016052377
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).