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BioLiP Library

PDB CCD ID: BE8
Number of entries in BioLiP: 1
Chemical formula: C29 H54 B N5 O7 S
InChI: InChI=1S/C29H54BN5O7S/c1-27(2,3)19(16-34(9)43(10,41)42)31-26(38)33-23(28(4,5)6)25(37)35-15-18-21(29(18,7)8)22(35)24(36)32-20(30(39)40)14-17-12-11-13-17/h17-23,39-40H,11-16H2,1-10H3,(H,32,36)(H2,31,33,38)/t18-,19+,20-,21-,22-,23+/m0/s1
InChIKey: KGZWDDBJGGJYLY-WKOLOUIMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(C(CC1CCC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC(CN(C)S(=O)(=O)C)C(C)(C)C)(O)O
CACTVS 3.341CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0B([C@H](CC1CCC1)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN(C)S(=O)(=O)C)C(C)(C)C)(O)O
ACDLabs 10.04O=C(N3C(C(=O)NC(B(O)O)CC1CCC1)C2C(C)(C2C3)C)C(NC(=O)NC(C(C)(C)C)CN(C)S(=O)(=O)C)C(C)(C)C
CACTVS 3.341CN(C[CH](NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3CCC3)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)[S](C)(=O)=O
Name:
ChEMBL: CHEMBL453455
ZINC: ZINC000169871431
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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