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BioLiP

PDB CCD ID: UO7
Number of entries in BioLiP: 1
Chemical formula: C28 H35 N5 O5
InChI: InChI=1S/C28H35N5O5/c1-16(2)25-26(35)30-17(3)27(36)33-12-6-8-23(32-33)28(37)38-18(4)19-10-11-20-15-29-22(14-21(20)13-19)7-5-9-24(34)31-25/h5,7,10-11,13-18,23,25,32H,6,8-9,12H2,1-4H3,(H,30,35)(H,31,34)/b7-5+/t17-,18+,23-,25-/m0/s1
InChIKey: MGYHGMOTCTUOQS-NGJNAYBBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH]1NC(=O)CC=Cc2cc3cc(ccc3cn2)[CH](C)OC(=O)[CH]4CCC[N](N4)C(=O)[CH](C)NC1=O
OpenEye OEToolkits 2.0.7CC1c2ccc3cnc(cc3c2)C=CCC(=O)NC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)O1)C)C(C)C
CACTVS 3.385CC(C)[C@@H]1NC(=O)C\C=C\c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](C)NC1=O
ACDLabs 12.01C(C)(C)C1C(=O)NC(C(=O)N4CCCC(C(=O)OC(c3cc2cc(C=CCC(N1)=O)ncc2cc3)C)N4)C
OpenEye OEToolkits 2.0.7C[C@@H]1c2ccc3cnc(cc3c2)/C=C/CC(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)O1)C)C(C)C
Name:(2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
ChEMBL: CHEMBL4167017
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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