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BioLiP

PDB CCD ID: V56
Number of entries in BioLiP: 1
Chemical formula: C24 H36 Cl N3 O5
InChI: InChI=1S/C24H36ClN3O5/c1-16(2)13-20-23(31)27-19(15-29)10-11-22(30)26-12-5-3-4-9-21(33-24(32)28-20)17-7-6-8-18(25)14-17/h6-8,14,16,19-21,29H,3-5,9-13,15H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t19-,20-,21-/m0/s1
InChIKey: QEKFPTDBWSLGJK-ACRUOGEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C[C@H]1C(=O)N[C@@H](CCC(=O)NCCCCC[C@H](OC(=O)N1)c2cccc(c2)Cl)CO
OpenEye OEToolkits 2.0.6CC(C)CC1C(=O)NC(CCC(=O)NCCCCCC(OC(=O)N1)c2cccc(c2)Cl)CO
CACTVS 3.385CC(C)C[CH]1NC(=O)O[CH](CCCCCNC(=O)CC[CH](CO)NC1=O)c2cccc(Cl)c2
ACDLabs 12.01O=C1OC(CCCCCNC(CCC(NC(C(N1)CC(C)C)=O)CO)=O)c2cc(ccc2)Cl
CACTVS 3.385CC(C)C[C@@H]1NC(=O)O[C@@H](CCCCCNC(=O)CC[C@@H](CO)NC1=O)c2cccc(Cl)c2
Name:(4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
ZINC: ZINC000584905709
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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