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BioLiP

PDB CCD ID: C78
Number of entries in BioLiP: 12
Chemical formula: C31 H42 N5 O9 P
InChI: InChI=1S/C31H42N5O9P/c32-22-8-6-7-21(17-22)19-44-30(40)35-26(18-20-11-13-23(14-12-20)45-46(41,42)43)28(38)36-31(15-4-1-5-16-31)29(39)34-25-10-3-2-9-24(25)27(33)37/h6-8,11-14,17,24-26H,1-5,9-10,15-16,18-19,32H2,(H2,33,37)(H,34,39)(H,35,40)(H,36,38)(H2,41,42,43)/t24-,25+,26-/m0/s1
InChIKey: SLNOMHLVQNIGRT-NXCFDTQHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC1C(C(=O)N)CCCC1)C4(NC(=O)C(NC(=O)OCc2cccc(N)c2)Cc3ccc(OP(=O)(O)O)cc3)CCCCC4
CACTVS 3.341NC(=O)[CH]1CCCC[CH]1NC(=O)C2(CCCCC2)NC(=O)[CH](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4cccc(N)c4
OpenEye OEToolkits 1.5.0c1cc(cc(c1)N)COC(=O)NC(Cc2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCCCC3)C(=O)NC4CCCCC4C(=O)N
OpenEye OEToolkits 1.5.0c1cc(cc(c1)N)COC(=O)N[C@@H](Cc2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H]4CCCC[C@@H]4C(=O)N
CACTVS 3.341NC(=O)[C@H]1CCCC[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4cccc(N)c4
Name:[1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYLCARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC ACID 3-AMINOBENZYLESTER
ZINC: ZINC000037858823
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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