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BioLiP

PDB CCD ID: ZY1
Number of entries in BioLiP: 1
Chemical formula: C32 H38 N4 O5 S
InChI: InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/t28-,30+/m0/s1
InChIKey: MNGUVHPNHVMEDL-MFMCTBQISA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(c2cc3c1n(cc(c1c2)CC)CCS(=O)(=O)N3C)NC(Cc4ccccc4)C(O)CNCc5cccc(OC)c5
OpenEye OEToolkits 1.6.1CCc1cn2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)OC)O
CACTVS 3.352CCc1cn2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(OC)c5
CACTVS 3.352CCc1cn2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5
OpenEye OEToolkits 1.6.1CCc1cn2c3c1cc(cc3[N@](S(=O)(=O)CC2)C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)OC)O
Name:N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
ChEMBL: CHEMBL539436
ZINC: ZINC000038998652
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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