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BioLiP

PDB CCD ID: 25D
Number of entries in BioLiP: 4
Chemical formula: C30 H35 N3 O4
InChI: InChI=1S/C30H35N3O4/c1-18-14-19(2)26(20(3)15-18)32-29(37)31-25-17-22-11-9-8-10-21(22)16-24(25)27(34)33-30(4,28(35)36)23-12-6-5-7-13-23/h8-11,14-17,23H,5-7,12-13H2,1-4H3,(H,33,34)(H,35,36)(H2,31,32,37)/t30-/m0/s1
InChIKey: ZYHGLTOSKWXGQM-PMERELPUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C](C)(C4CCCCC4)C(O)=O)c(C)c1
OpenEye OEToolkits 1.5.0Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C)(C4CCCCC4)C(=O)O)C
OpenEye OEToolkits 1.5.0Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@](C)(C4CCCCC4)C(=O)O)C
CACTVS 3.341Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@](C)(C4CCCCC4)C(O)=O)c(C)c1
ACDLabs 10.04O=C(Nc1c(cc(cc1C)C)C)Nc3cc4c(cc3C(=O)NC(C(=O)O)(C)C2CCCCC2)cccc4
Name:2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-D-alanine
ChEMBL: CHEMBL482146
ZINC: ZINC000040936160
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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