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BioLiP

PDB CCD ID: VG0
Number of entries in BioLiP: 1
Chemical formula: C32 H48 N4 O3
InChI: InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1
InChIKey: BNTVCVCCNARYIP-URLMMPGGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCNc1cc(cc(c1)N2CCCC2=O)C(=O)NC(Cc3ccccc3)C(CNC(C)(C)CCCC(C)C)O
CACTVS 3.341CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC(C)(C)CCCC(C)C)N3CCCC3=O
OpenEye OEToolkits 1.5.0CCNc1cc(cc(c1)N2CCCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNC(C)(C)CCCC(C)C)O
CACTVS 3.341CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)N3CCCC3=O
ACDLabs 10.04O=C(NC(Cc1ccccc1)C(O)CNC(C)(C)CCCC(C)C)c2cc(cc(c2)N3C(=O)CCC3)NCC
Name:N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
ChEMBL: CHEMBL252458
ZINC: ZINC000016052608
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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