SEQ2FUN

BioLiP

PDB CCD ID: PM9
Number of entries in BioLiP: 2
Chemical formula: C13 H19 N2 O7 P S
InChI: InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,14,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b10-6-,15-11+
InChIKey: UNHRYMFMFMQCNK-JNVWRRHBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(/C(=C\N=C(/CCSC)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
CACTVS 3.341CSCCC(=NC=C1C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O
OpenEye OEToolkits 1.5.0CC1=C(C(=CN=C(CCSC)C(=O)O)C(=CN1)COP(=O)(O)O)O
CACTVS 3.341CSCCC(=N\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O
ACDLabs 10.04O=C(O)/C(=N/C=C1\C(O)=C(NC=C1COP(=O)(O)O)C)CCSC
Name:(2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}-4-(METHYLSULFANYL)BUTANOIC ACID
ZINC: ZINC000058638491
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).