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BioLiP Library

PDB CCD ID: 4W9
Number of entries in BioLiP: 4
Chemical formula: C30 H45 N O5
InChI: InChI=1S/C30H45NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h13,17-23,32-33,35H,6-12,14-15H2,1-5H3,(H,31,36)/t17-,18-,19+,20+,21-,22+,23-,28+,29-,30-/m1/s1
InChIKey: MRGIYIJISUSCAA-XEYQCMGESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@@H]1C[C@]2(C)C=C(C)[C@H](C)C[C@]23NC(=O)C(=C3O)C(=O)[C@]4(C)[C@@H](CC[C@@H]5[C@@H](O)CCC[C@@H]45)C[C@H]1O
CACTVS 3.385CC[CH]1C[C]2(C)C=C(C)[CH](C)C[C]23NC(=O)C(=C3O)C(=O)[C]4(C)[CH](CC[CH]5[CH](O)CCC[CH]45)C[CH]1O
ACDLabs 12.01C32(C(C5=C(C1(CC(C(=CC1(CC(CC)C(CC2CCC4C3CCCC4O)O)C)C)C)NC5=O)O)=O)C
OpenEye OEToolkits 1.9.2CCC1CC2(C=C(C(CC23C(=C(C(=O)C4(C(CCC5C4CCCC5O)CC1O)C)C(=O)N3)O)C)C)C
OpenEye OEToolkits 1.9.2CC[C@@H]1C[C@@]2(C=C([C@@H](C[C@@]23C(=C(C(=O)[C@@]4([C@@H](CC[C@H]5[C@H]4CCC[C@@H]5O)C[C@H]1O)C)C(=O)N3)O)C)C)C
Name:
ZINC: ZINC000584905139
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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