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BioLiP Library

PDB CCD ID: 8ZL
Number of entries in BioLiP: 1
Chemical formula: C26 H35 N5 O7 S
InChI: InChI=1S/C26H35N5O7S/c1-27-21(32)10-11-22(33)31-12-6-9-20(31)24(35)28-18-13-38-26(37)17-8-5-4-7-16(17)14-39-15-19(29-23(18)34)25(36)30(2)3/h4-5,7-8,18-20H,6,9-15H2,1-3H3,(H,27,32)(H,28,35)(H,29,34)/t18-,19-,20+/m1/s1
InChIKey: DXVZHGSXTJTODF-AQNXPRMDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)CCC(=O)N1CCC[CH]1C(=O)N[CH]2COC(=O)c3ccccc3CSC[CH](NC2=O)C(=O)N(C)C
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CNC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@@H](NC2=O)C(=O)N(C)C
OpenEye OEToolkits 2.0.7CNC(=O)CCC(=O)N1CCCC1C(=O)NC2COC(=O)c3ccccc3CSCC(NC2=O)C(=O)N(C)C
Name:(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
ChEMBL: CHEMBL5080665
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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