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BioLiP

PDB CCD ID: VQD
Number of entries in BioLiP: 2
Chemical formula: C27 H25 F2 N5 O4
InChI: InChI=1S/C27H25F2N5O4/c28-22-8-7-20(13-23(22)29)27(36)33-9-10-38-16-25(33)24-15-34(32-30-24)21(14-26(35)31-37)12-17-5-6-18-3-1-2-4-19(18)11-17/h1-8,11,13,15,21,25,37H,9-10,12,14,16H2,(H,31,35)/t21-,25+/m1/s1
InChIKey: DDQJIEMCJUWZNL-BWKNWUBXSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c5c(ccc1)ccc(CC(CC(=O)NO)n2cc(nn2)C3COCCN3C(=O)c4ccc(c(c4)F)F)c5
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)CC(CC(=O)NO)n3cc(nn3)C4COCCN4C(=O)c5ccc(c(c5)F)F
CACTVS 3.385ONC(=O)C[CH](Cc1ccc2ccccc2c1)n3cc(nn3)[CH]4COCCN4C(=O)c5ccc(F)c(F)c5
CACTVS 3.385ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)n3cc(nn3)[C@@H]4COCCN4C(=O)c5ccc(F)c(F)c5
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3cc(nn3)[C@@H]4COCCN4C(=O)c5ccc(c(c5)F)F
Name:(3R)-3-{4-[(3R)-4-(3,4-difluorobenzene-1-carbonyl)morpholin-3-yl]-1H-1,2,3-triazol-1-yl}-N-hydroxy-4-(naphthalen-2-yl)butanamide
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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