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BioLiP

PDB CCD ID: 36F
Number of entries in BioLiP: 1
Chemical formula: C24 H32 N6 O3 S
InChI: InChI=1S/C24H32N6O3S/c1-16-9-10-20-19(13-16)30(24(32)33-20)12-6-5-11-29-14-17(27-28-29)7-3-2-4-8-21-22-18(15-34-21)25-23(31)26-22/h9-10,13-14,18,21-22H,2-8,11-12,15H2,1H3,(H2,25,26,31)/t18-,21-,22-/m0/s1
InChIKey: LIWDYWLHGFRYPL-NYVOZVTQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1ccc2OC(=O)N(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)c2c1
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)N(C(=O)O2)CCCCn3cc(nn3)CCCCCC4C5C(CS4)NC(=O)N5
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)N(C(=O)O2)CCCCn3cc(nn3)CCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5
CACTVS 3.370Cc1ccc2OC(=O)N(CCCCn3cc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)nn3)c2c1
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CCCCN4c5cc(ccc5OC4=O)C
Name:5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-1,3-benzoxazol-2(3H)-one
ChEMBL: CHEMBL3640001
ZINC: ZINC000087613112
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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