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BioLiP

PDB CCD ID: T19
Number of entries in BioLiP: 1
Chemical formula: C32 H34 B N3 O6
InChI: InChI=1S/C32H34BN3O6/c1-22(2)29(33(40)41)35-30(37)26-19-12-20-36(26)31(38)28(34-32(39)42-21-23-13-6-3-7-14-23)27(24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-20,22,27-29,40-41H,21H2,1-2H3,(H,34,39)(H,35,37)/t28-,29+/m1/s1
InChIKey: HDJOUHBCHJHXKC-WDYNHAJCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c4cccn4C(=O)C(NC(=O)OCc1ccccc1)C(c2ccccc2)c3ccccc3)NC(B(O)O)C(C)C
CACTVS 3.370CC(C)[C@H](NC(=O)c1cccn1C(=O)[C@H](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)B(O)O
OpenEye OEToolkits 1.7.0B(C(C(C)C)NC(=O)c1cccn1C(=O)C(C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)(O)O
CACTVS 3.370CC(C)[CH](NC(=O)c1cccn1C(=O)[CH](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)B(O)O
OpenEye OEToolkits 1.7.0B([C@H](C(C)C)NC(=O)c1cccn1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)(O)O
Name:PHENYLMETHYLENECARBOXY-(METHYLENEAMINO-FORMYL-DIPHENYLMETHYL)METHY-PRO-BOROVAL
ZINC: ZINC000195751136
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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