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BioLiP

PDB CCD ID: UDB
Number of entries in BioLiP: 1
Chemical formula: C21 H30 F2 N4 O4
InChI: InChI=1S/C21H30F2N4O4/c1-21(2,3)18(25-20(30)24-16-9-14(22)8-15(23)10-16)19(29)27(12-17(28)26-31)11-13-6-4-5-7-13/h8-10,13,18,31H,4-7,11-12H2,1-3H3,(H,26,28)(H2,24,25,30)/t18-/m1/s1
InChIKey: AJAVBMXPKQJMJH-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)(C)C(C(=O)N(CC1CCCC1)CC(=O)NO)NC(=O)Nc2cc(cc(c2)F)F
CACTVS 3.370CC(C)(C)[C@H](NC(=O)Nc1cc(F)cc(F)c1)C(=O)N(CC2CCCC2)CC(=O)NO
CACTVS 3.370CC(C)(C)[CH](NC(=O)Nc1cc(F)cc(F)c1)C(=O)N(CC2CCCC2)CC(=O)NO
OpenEye OEToolkits 1.7.2CC(C)(C)[C@@H](C(=O)N(CC1CCCC1)CC(=O)NO)NC(=O)Nc2cc(cc(c2)F)F
ACDLabs 12.01Fc1cc(cc(F)c1)NC(=O)NC(C(=O)N(CC(=O)NO)CC2CCCC2)C(C)(C)C
Name:(S)-N-(cyclopentylmethyl)-2-(3-(3,5-difluorophenyl)ureido)-N-(2-(hydroxyamino)-2-oxoethyl)-3,3-dimethylbutanamide
ZINC: ZINC000069059999
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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