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BioLiP

PDB CCD ID: 5LH
Number of entries in BioLiP: 3
Chemical formula: C27 H39 N7 O6
InChI: InChI=1S/C27H39N7O6/c1-18(2)13-22-25(37)29-20(16-35)9-10-24(36)28-11-6-12-34-15-21(32-33-34)14-23(26(38)30-22)31-27(39)40-17-19-7-4-3-5-8-19/h3-5,7-8,15,18,20,22-23,35H,6,9-14,16-17H2,1-2H3,(H,28,36)(H,29,37)(H,30,38)(H,31,39)/t20-,22-,23-/m0/s1
InChIKey: SAMHMGNFOZHCAI-PMVMPFDFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)C[C@H]1C(=O)N[C@@H](CCC(=O)NCCCn2cc(nn2)C[C@@H](C(=O)N1)NC(=O)OCc3ccccc3)CO
CACTVS 3.385CC(C)C[CH]1NC(=O)[CH](Cc2cn(CCCNC(=O)CC[CH](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.4CC(C)CC1C(=O)NC(CCC(=O)NCCCn2cc(nn2)CC(C(=O)N1)NC(=O)OCc3ccccc3)CO
CACTVS 3.385CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(CCCNC(=O)CC[C@@H](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
Name:(phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
ZINC: ZINC000205486768
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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