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BioLiP

PDB CCD ID: NC2
Number of entries in BioLiP: 0
Chemical formula: C24 H23 N5 O11 S2
InChI: InChI=1/C24H23N5O11S2/c25-16(22(31)32)10-40-24(35)20(26-18(30)9-15-2-1-7-41-15)21-27-19(23(33)34)13(11-42-21)4-3-12-5-6-14(28(36)37)8-17(12)29(38)39/h1-8,16,20-21,27H,9-11,25H2,(H,26,30)(H,31,32)(H,33,34)/b4-3+/t16-,20-,21+/m0/s1/f/h26,31,33H
InChIKey: GPHOELDACAWWAE-LNPOAWELDM
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)COC(=O)C(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)\C=C\c3ccc([N+]([O-])=O)cc3[N+]([O-])=O
CACTVS 3.341N[C@@H](COC(=O)[C@@H](NC(=O)Cc1sccc1)[C@@H]2NC(=C(CS2)\C=C\c3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(O)=O
CACTVS 3.341N[CH](COC(=O)[CH](NC(=O)Cc1sccc1)[CH]2NC(=C(CS2)C=Cc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(sc1)CC(=O)N[C@@H]([C@@H]2NC(=C(CS2)\C=C\c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)O)C(=O)OC[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0c1cc(sc1)CC(=O)NC(C2NC(=C(CS2)C=Cc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)O)C(=O)OCC(C(=O)O)N
Name:NITROCEFIN ACYL-SERINE
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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