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BioLiP

PDB CCD ID: R32
Number of entries in BioLiP: 2
Chemical formula: C26 H42 Cl N5 O4
InChI: InChI=1S/C26H42ClN5O4/c1-16(2)17(23(35)30-14-25(3,4)24(29)36)11-21(33)19(28)12-31-13-22(34)32(15-26(31,5)6)20-10-8-7-9-18(20)27/h7-10,16-17,19,21,33H,11-15,28H2,1-6H3,(H2,29,36)(H,30,35)/t17-,19-,21-/m0/s1
InChIKey: RBIIKVXVYVANCQ-CUWPLCDZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)[CH](C[CH](O)[CH](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NCC(C)(C)C(N)=O
CACTVS 3.370CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NCC(C)(C)C(N)=O
OpenEye OEToolkits 1.7.6CC(C)C(CC(C(CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O)NCC(C)(C)C(=O)N
ACDLabs 12.01O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CN1C(CN(C(=O)C1)c2ccccc2Cl)(C)C
OpenEye OEToolkits 1.7.6CC(C)[C@H](C[C@@H]([C@H](CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O)NCC(C)(C)C(=O)N
Name:(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide
ChEMBL: CHEMBL2079493
ZINC: ZINC000043178596
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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