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BioLiP

PDB CCD ID: LH4
Number of entries in BioLiP: 6
Chemical formula: C36 H44 N6 O8 S3
InChI: InChI=1S/C36H44N6O8S3/c43-33(7-2-1-6-32-35-31(24-51-32)37-36(44)38-35)39-40-34-29(25-8-12-27(13-9-25)52(45,46)41-16-20-49-21-17-41)4-3-5-30(34)26-10-14-28(15-11-26)53(47,48)42-18-22-50-23-19-42/h3-5,8-15,31-32,35,40H,1-2,6-7,16-24H2,(H,39,43)(H2,37,38,44)/t31-,32-,35-/m0/s1
InChIKey: VJIGZSIHTAESLS-QVXXBSHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NNc3c(cccc3c4ccc(cc4)[S](=O)(=O)N5CCOCC5)c6ccc(cc6)[S](=O)(=O)N7CCOCC7
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)c2ccc(cc2)S(=O)(=O)N3CCOCC3)NNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)c6ccc(cc6)S(=O)(=O)N7CCOCC7
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)c2ccc(cc2)S(=O)(=O)N3CCOCC3)NNC(=O)CCCCC4C5C(CS4)NC(=O)N5)c6ccc(cc6)S(=O)(=O)N7CCOCC7
CACTVS 3.385O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NNc3c(cccc3c4ccc(cc4)[S](=O)(=O)N5CCOCC5)c6ccc(cc6)[S](=O)(=O)N7CCOCC7
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NNc7c(c3ccc(cc3)S(=O)(=O)N4CCOCC4)cccc7c5ccc(cc5)S(=O)(=O)N6CCOCC6
Name:5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N'-{2,6-bis[4-(morpholine-4- sulfonyl)phenyl]phenyl}pentanehydrazide
ZINC: ZINC000098209114
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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