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BioLiP

PDB CCD ID: HHE
Number of entries in BioLiP: 2
Chemical formula: C30 H45 Cl N4 O4
InChI: InChI=1S/C30H45ClN4O4/c1-4-19(28(38)33-27-20-9-18-10-21(27)14-30(39,12-18)13-20)11-25(36)23(32)15-34-16-26(37)35(17-29(34,2)3)24-8-6-5-7-22(24)31/h5-8,18-21,23,25,27,36,39H,4,9-17,32H2,1-3H3,(H,33,38)/t18-,19-,20-,21+,23+,25+,27-,30-/m1/s1
InChIKey: MGQQKSSUXHKDSK-PTMRNKDMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@H](C[C@@H]([C@H](CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O)NC3[C@@H]4CC5C[C@H]3CC(C4)(C5)O
OpenEye OEToolkits 1.7.6CCC(CC(C(CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O)NC3C4CC5CC3CC(C5)(C4)O
CACTVS 3.370CC[CH](C[CH](O)[CH](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NC3[CH]4CC5C[CH]3CC(O)(C5)C4
ACDLabs 12.01O=C(NC3C2CC1CC3CC(O)(C1)C2)C(CC)CC(O)C(N)CN4C(CN(C(=O)C4)c5ccccc5Cl)(C)C
CACTVS 3.370CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4
Name:(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide
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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