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BioLiP Library

PDB CCD ID: C6A
Number of entries in BioLiP: 1
Chemical formula: C29 H38 F2 N2 O3
InChI: InChI=1S/C29H38F2N2O3/c1-17(34)33-25(12-19-9-21(30)13-22(31)10-19)26(35)16-32-24-14-28(20-6-7-20)36-27-8-5-18(11-23(24)27)15-29(2,3)4/h5,8-11,13,20,24-26,28,32,35H,6-7,12,14-16H2,1-4H3,(H,33,34)/t24-,25-,26+,28+/m0/s1
InChIKey: IBLLHMQPQAMFLM-WDTRASESSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]2C[C@@H](Oc3ccc(CC(C)(C)C)cc23)C4CC4
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CN[C@H]2C[C@@H](Oc3c2cc(cc3)CC(C)(C)C)C4CC4)O
OpenEye OEToolkits 1.7.0CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2CC(Oc3c2cc(cc3)CC(C)(C)C)C4CC4)O
CACTVS 3.370CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CN[CH]2C[CH](Oc3ccc(CC(C)(C)C)cc23)C4CC4
ACDLabs 12.01Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC2c4c(OC(C2)C3CC3)ccc(c4)CC(C)(C)C
Name:N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
ZINC: ZINC000098208726
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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