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BioLiP

PDB CCD ID: 4AH
Number of entries in BioLiP: 2
Chemical formula: C39 H45 N5 O6
InChI: InChI=1S/C39H45N5O6/c1-38(2,3)34(42-37(48)50-4)35(46)43-44(24-27-16-18-28(19-17-27)30-14-10-20-40-23-30)25-39(49,22-26-11-6-5-7-12-26)36(47)41-33-31-15-9-8-13-29(31)21-32(33)45/h5-20,23,32-34,45,49H,21-22,24-25H2,1-4H3,(H,41,47)(H,42,48)(H,43,46)/t32-,33+,34-,39+/m1/s1
InChIKey: QPEXKJZILBODNL-NGXTUNLOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)[C@@H](C(=O)N[N@](Cc1ccc(cc1)c2cccnc2)C[C@@](Cc3ccccc3)(C(=O)N[C@H]4c5ccccc5C[C@H]4O)O)NC(=O)OC
CACTVS 3.341COC(=O)N[CH](C(=O)NN(Cc1ccc(cc1)c2cccnc2)C[C](O)(Cc3ccccc3)C(=O)N[CH]4[CH](O)Cc5ccccc45)C(C)(C)C
ACDLabs 10.04O=C(NC2c1ccccc1CC2O)C(O)(Cc3ccccc3)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc5ccc(c4cccnc4)cc5
CACTVS 3.341COC(=O)N[C@H](C(=O)NN(Cc1ccc(cc1)c2cccnc2)C[C@@](O)(Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)C(C(=O)NN(Cc1ccc(cc1)c2cccnc2)CC(Cc3ccccc3)(C(=O)NC4c5ccccc5CC4O)O)NC(=O)OC
Name:{(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC ACID METHYL ESTER
ChEMBL: CHEMBL206467
ZINC: ZINC000024715245
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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