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BioLiP

PDB CCD ID: ARQ
Number of entries in BioLiP: 2
Chemical formula: C30 H38 N3 O4
InChI: InChI=1S/C30H37N3O4/c1-30(2,3)37-29(36)31-26(20-23-14-8-5-9-15-23)27(34)22-33(4,21-24-16-10-6-11-17-24)32-28(35)25-18-12-7-13-19-25/h5-19,26-27,34H,20-22H2,1-4H3,(H-,31,32,35,36)/p+1/t26-,27-,33+/m0/s1
InChIKey: KTCIZECZUWZDHY-ZTMGNVKNSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)C[N+](NC(=O)c2ccccc2)(Cc3ccccc3)C
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NC(Cc1ccccc1)C(C[N+](C)(Cc2ccccc2)NC(=O)c3ccccc3)O
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[N@@+](C)(Cc2ccccc2)NC(=O)c3ccccc3)O
CACTVS 3.341CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)C[N+](C)(Cc2ccccc2)NC(=O)c3ccccc3
CACTVS 3.341CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N@@+](C)(Cc2ccccc2)NC(=O)c3ccccc3
Name:BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM
ZINC: ZINC000257842732
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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