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BioLiP

PDB CCD ID: ZY2
Number of entries in BioLiP: 1
Chemical formula: C32 H41 N5 O5 S
InChI: InChI=1S/C32H41N5O5S/c1-4-36-13-14-37-15-16-43(40,41)35(2)28-19-25(20-29(36)31(28)37)32(39)34-27(18-23-9-6-5-7-10-23)30(38)22-33-21-24-11-8-12-26(17-24)42-3/h5-12,17,19-20,27,30,33,38H,4,13-16,18,21-22H2,1-3H3,(H,34,39)/t27-,30+/m0/s1
InChIKey: UKAHVQYVCSVAKY-BHBYDHKZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCN1CCN2CCS(=O)(=O)N(c3c2c1cc(c3)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)OC)O)C
OpenEye OEToolkits 1.6.1CCN1CCN2CCS(=O)(=O)[N@](c3c2c1cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)OC)O)C
ACDLabs 10.04O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(OC)c2)c5cc4c3c(N(CCN3CCS(=O)(=O)N4C)CC)c5
CACTVS 3.352CCN1CCN2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5
CACTVS 3.352CCN1CCN2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(OC)c5
Name:N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2,2-DIOXIDE
ZINC: ZINC000038998944
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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