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BioLiP

PDB CCD ID: AXF
Number of entries in BioLiP: 6
Chemical formula: C24 H42 N4 O4 S2
InChI: InChI=1S/C24H42N4O4S2/c1-4-5-10-26-22(30)16(2)14-19(29)18-15-33-12-6-7-13-34-20-9-8-11-25-21(20)24(32)27-17(3)23(31)28-18/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18+,19+,20+,21-/m1/s1
InChIKey: FIWCVIADXWJIGF-NFXSCPKSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1CSC\C=C\CS[C@H]2CCCN[C@H]2C(=O)N[C@H](C(=O)N1)C)O
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)CC(C1CSCC=CCSC2CCCNC2C(=O)NC(C(=O)N1)C)O
ACDLabs 10.04O=C(NCCCC)C(C)CC(O)C1NC(=O)C(NC(=O)C2NCCCC2SCC=CCSC1)C
CACTVS 3.341CCCCNC(=O)[CH](C)C[CH](O)[CH]1CSCC=CCS[CH]2CCCN[CH]2C(=O)N[CH](C)C(=O)N1
CACTVS 3.341CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@H]2CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1
Name:
ChEMBL: CHEMBL210240
ZINC: ZINC000014960577
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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