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BioLiP

PDB CCD ID: WY4
Number of entries in BioLiP: 2
Chemical formula: C13 H13 N3 O4 S
InChI: InChI=1S/C13H13N3O4S/c17-5-8-3-14-10(13(18)19)7-21-12(8)9-4-16-1-2-20-6-11(16)15-9/h3-5,12H,1-2,6-7H2,(H,18,19)/t12-/m1/s1
InChIKey: CTKODGPKPNVQNS-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)C1=NC=C(C=O)[CH](SC1)c2cn3CCOCc3n2
CACTVS 3.341OC(=O)C1=NC=C(C=O)[C@@H](SC1)c2cn3CCOCc3n2
ACDLabs 10.04O=C(O)C1=NC=C(C=O)C(SC1)c2nc3n(c2)CCOC3
OpenEye OEToolkits 1.5.0c1c(nc2n1CCOC2)C3C(=CN=C(CS3)C(=O)O)C=O
OpenEye OEToolkits 1.5.0c1c(nc2n1CCOC2)[C@H]3C(=CN=C(CS3)C(=O)O)C=O
Name:7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID
ZINC: ZINC000024768593
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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