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BioLiP

PDB CCD ID: WUK
Number of entries in BioLiP: 1
Chemical formula: C27 H29 N3 O5
InChI: InChI=1S/C27H29N3O5/c1-18(21-13-7-10-19-8-3-5-11-22(19)21)28-27(34)23-12-6-4-9-20(23)14-15-24(31)29-30-25(32)16-17-26(33)35-2/h3-13,18H,14-17H2,1-2H3,(H,28,34)(H,29,31)(H,30,32)/t18-/m1/s1
InChIKey: KCRIVPTZKJZJHI-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)OC
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)OC
CACTVS 3.385COC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c2cccc3ccccc23
CACTVS 3.385COC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[CH](C)c2cccc3ccccc23
ACDLabs 12.01O=C(OC)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c1cccc2ccccc21
Name:methyl 4-{2-[3-(2-{[(1R)-1-(naphthalen-1-yl)ethyl]carbamoyl}phenyl)propanoyl]hydrazinyl}-4-oxobutanoate
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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