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BioLiP

PDB CCD ID: SNA
Number of entries in BioLiP: 1
Chemical formula: C32 H41 F4 N5 O13 P2 S
InChI: InChI=1S/C32H41F4N5O13P2S/c33-31(34,55(49,50)51)20-9-5-18(6-10-20)14-22(29(47)38-13-3-1-2-4-25(42)40-24(17-57)28(37)46)41-30(48)23(16-27(44)45)39-26(43)15-19-7-11-21(12-8-19)32(35,36)56(52,53)54/h5-12,22-24,57H,1-4,13-17H2,(H2,37,46)(H,38,47)(H,39,43)(H,40,42)(H,41,48)(H,44,45)(H2,49,50,51)(H2,52,53,54)/t22-,23?,24?/m0/s1
InChIKey: JNKZDIBIDJQPGC-BOMBAVFCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)NCCCCCC(=O)NC(CS)C(=O)N)NC(=O)C(CC(=O)O)NC(=O)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O
ACDLabs 10.04FC(F)(c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NCCCCCC(=O)NC(C(=O)N)CS)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)CC(=O)O)P(=O)(O)O
CACTVS 3.341NC(=O)C(CS)NC(=O)CCCCCNC(=O)[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)Cc2ccc(cc2)C(F)(F)[P](O)(O)=O
CACTVS 3.341NC(=O)C(CS)NC(=O)CCCCCNC(=O)[C@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc2ccc(cc2)C(F)(F)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](C(=O)NCCCCCC(=O)N[C@H](CS)C(=O)N)NC(=O)C(CC(=O)O)NC(=O)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O
Name:N-{1-[5-(1-CARBAMOYL-2-MERCAPTO-ETHYLCARBAMOYL)-PENTYLCARBAMOYL]-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYL}-3-{2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ACETYLAMINO}-SUCCINAMIC ACID
DrugBank: DB03557
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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