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BioLiP

PDB CCD ID: DW7
Number of entries in BioLiP: 2
Chemical formula: C30 H43 N7 O6
InChI: InChI=1S/C30H43N7O6/c38-19-23-12-13-27(39)31-14-7-15-37-18-24(35-36-37)17-26(34-30(42)43-20-22-10-5-2-6-11-22)29(41)33-25(28(40)32-23)16-21-8-3-1-4-9-21/h2,5-6,10-11,18,21,23,25-26,38H,1,3-4,7-9,12-17,19-20H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)/t23-,25-,26-/m0/s1
InChIKey: DATPOADEZAYIPB-RNXOBYDBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(OCc1ccccc1)(=O)NC2Cc4cn(CCCNC(CCC(NC(C(NC2=O)CC3CCCCC3)=O)CO)=O)nn4
OpenEye OEToolkits 2.0.6c1ccc(cc1)COC(=O)N[C@H]2Cc3cn(nn3)CCCNC(=O)CC[C@H](NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO
CACTVS 3.385OC[C@@H]1CCC(=O)NCCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2
OpenEye OEToolkits 2.0.6c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCCNC(=O)CCC(NC(=O)C(NC2=O)CC4CCCCC4)CO
CACTVS 3.385OC[CH]1CCC(=O)NCCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N[CH](CC4CCCCC4)C(=O)N1)nn2
Name:benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
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)(download the PDF file).
  • 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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