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BioLiP

PDB CCD ID: LH3
Number of entries in BioLiP: 1
Chemical formula: C32 H34 N4 O6 S
InChI: InChI=1S/C32H34N4O6S/c1-41-30(38)21-14-10-19(11-15-21)23-6-5-7-24(20-12-16-22(17-13-20)31(39)42-2)28(23)36-35-27(37)9-4-3-8-26-29-25(18-43-26)33-32(40)34-29/h5-7,10-17,25-26,29,36H,3-4,8-9,18H2,1-2H3,(H,35,37)(H2,33,34,40)/t25-,26-,29-/m0/s1
InChIKey: LVYKNIDQFONGOK-ZEZDXWPOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)c5ccc(cc5)C(=O)OC
CACTVS 3.385COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c5ccc(cc5)C(=O)OC
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NNc5c(c3ccc(C(=O)OC)cc3)cccc5c4ccc(C(=O)OC)cc4
OpenEye OEToolkits 1.7.6COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)c5ccc(cc5)C(=O)OC
OpenEye OEToolkits 1.7.6COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCCC3C4C(CS3)NC(=O)N4)c5ccc(cc5)C(=O)OC
Name:methyl 4-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H- thieno[3,4-d]imidazolidin-4-yl]pentanehydrazido}-3- [4-(methoxycarbonyl)phenyl]phenyl)benzoate
ZINC: ZINC000098209113
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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