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BioLiP

PDB CCD ID: T16
Number of entries in BioLiP: 1
Chemical formula: C23 H32 B Br2 N3 O6
InChI: InChI=1S/C23H32BBr2N3O6/c25-20(26)12-11-19(24(34)35)28-22(32)18-9-6-13-29(18)23(33)17(15-16-7-2-1-3-8-16)27-21(31)10-4-5-14-30/h1-3,7-8,14,17-20,34-35H,4-6,9-13,15H2,(H,27,31)(H,28,32)/t17-,18-,19-/m0/s1
InChIKey: UBBUVYGQLRDKJX-FHWLQOOXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0B([C@H](CCC(Br)Br)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)CCCC=O)(O)O
CACTVS 3.341OB(O)[CH](CCC(Br)Br)NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)NC(=O)CCCC=O
ACDLabs 10.04O=C(NC(B(O)O)CCC(Br)Br)C2N(C(=O)C(NC(=O)CCCC=O)Cc1ccccc1)CCC2
OpenEye OEToolkits 1.5.0B(C(CCC(Br)Br)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)CCCC=O)(O)O
CACTVS 3.341OB(O)[C@H](CCC(Br)Br)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)CCCC=O
Name:BOROLOG2
ZINC: ZINC000263621081
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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