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BioLiP

PDB CCD ID: 1BL
Number of entries in BioLiP: 3
Chemical formula: C31 H42 F2 N2 O5
InChI: InChI=1S/C31H42F2N2O5/c1-30(2,3)21-8-7-9-22(17-21)31(12-5-4-6-13-31)34-19-27(37)25(16-20-14-23(32)18-24(33)15-20)35-28(38)11-10-26(36)29(39)40/h7-9,14-15,17-18,25-27,34,36-37H,4-6,10-13,16,19H2,1-3H3,(H,35,38)(H,39,40)/t25-,26+,27+/m0/s1
InChIKey: ZQBAKJWCBZPMKW-OYUWMTPXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)C2(CCCCC2)NCC(C(Cc3cc(cc(c3)F)F)NC(=O)CCC(C(=O)O)O)O
CACTVS 3.370CC(C)(C)c1cccc(c1)C2(CCCCC2)NC[CH](O)[CH](Cc3cc(F)cc(F)c3)NC(=O)CC[CH](O)C(O)=O
CACTVS 3.370CC(C)(C)c1cccc(c1)C2(CCCCC2)NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CC[C@@H](O)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)C2(CCCCC2)NC[C@H]([C@H](Cc3cc(cc(c3)F)F)NC(=O)CC[C@H](C(=O)O)O)O
ACDLabs 12.01O=C(O)C(O)CCC(=O)NC(C(O)CNC2(c1cccc(c1)C(C)(C)C)CCCCC2)Cc3cc(F)cc(F)c3
Name:(2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}-2-hydroxy-5-oxopentanoic acid
ZINC: ZINC000098207940
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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