SEQ2FUN

BioLiP

PDB CCD ID: SOY
Number of entries in BioLiP: 0
Chemical formula: C22 H26 N4 O8 S
InChI: InChI=1S/C22H26N4O8S/c1-10-13(14(26-34-10)11-7-5-4-6-8-11)17(27)24-15(21(32)33-9-12(23)19(28)29)18-25-16(20(30)31)22(2,3)35-18/h4-8,12,15-16,18,25H,9,23H2,1-3H3,(H,24,27)(H,28,29)(H,30,31)/t12-,15-,16-,18+/m0/s1
InChIKey: LOAYLVQZXPKDED-VYSRMENRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(no1)c2ccccc2)C(=O)NC(C3NC(C(S3)(C)C)C(=O)O)C(=O)OCC(C(=O)O)N
CACTVS 3.341Cc1onc(c2ccccc2)c1C(=O)N[C@@H]([C@@H]3N[C@@H](C(O)=O)C(C)(C)S3)C(=O)OC[C@H](N)C(O)=O
CACTVS 3.341Cc1onc(c2ccccc2)c1C(=O)N[CH]([CH]3N[CH](C(O)=O)C(C)(C)S3)C(=O)OC[CH](N)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(no1)c2ccccc2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)OC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(NC(C(=O)OCC(C(=O)O)N)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C
Name:OXACILLIN-ACYLATED SERINE
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).