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BioLiP

PDB CCD ID: DW4
Number of entries in BioLiP: 1
Chemical formula: C29 H41 N7 O6
InChI: InChI=1S/C29H41N7O6/c37-18-22-11-12-26(38)30-13-14-36-17-23(34-35-36)16-25(33-29(41)42-19-21-9-5-2-6-10-21)28(40)32-24(27(39)31-22)15-20-7-3-1-4-8-20/h2,5-6,9-10,17,20,22,24-25,37H,1,3-4,7-8,11-16,18-19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)/t22-,24-,25-/m0/s1
InChIKey: QPOBCHAUHXOWOC-HVCNVCAESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCNC(=O)CCC(NC(=O)C(NC2=O)CC4CCCCC4)CO
OpenEye OEToolkits 2.0.6c1ccc(cc1)COC(=O)N[C@H]2Cc3cn(nn3)CCNC(=O)CC[C@H](NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO
CACTVS 3.385OC[C@@H]1CCC(=O)NCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2
ACDLabs 12.01C(OCc1ccccc1)(=O)NC2C(=O)NC(C(NC(CCC(NCCn3cc(C2)nn3)=O)CO)=O)CC4CCCCC4
CACTVS 3.385OC[CH]1CCC(=O)NCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N[CH](CC4CCCCC4)C(=O)N1)nn2
Name:benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-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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