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BioLiP

PDB CCD ID: OPQ
Number of entries in BioLiP: 0
Chemical formula: C30 H45 N3 O4
InChI: InChI=1S/C30H45N3O4/c1-6-8-15-31-27(35)19-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)18-22-13-14-23-11-9-10-12-24(23)17-22/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21-,25-,26-,29-/m0/s1
InChIKey: YHTKRGDAFFBWEU-KXDOSHFCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCNC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O)Cc1ccc2ccccc2c1)[CH](C)CC
ACDLabs 10.04O=C(NCCCC)CC(O)C(NC(=O)C(NC(=O)Cc2ccc1c(cccc1)c2)C(C)CC)CC(C)C
OpenEye OEToolkits 1.5.0CCCCNC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)Cc1ccc2ccccc2c1)O
OpenEye OEToolkits 1.5.0CCCCNC(=O)CC(C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)Cc1ccc2ccccc2c1)O
CACTVS 3.341CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
Name:((3S,4S)-4-((2S,3S)-2-(2-(NAPTHALEN-6-YL)ACETAMIDO)-3-METHYLPENTANAMIDO)-N-BUTYL-3-HYDROXY-6-METHYLHEPTANAMIDE)
ZINC: ZINC000014945936
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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