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BioLiP

PDB CCD ID: A89
Number of entries in BioLiP: 1
Chemical formula: C30 H31 Br F2 I N4 O7 P
InChI: InChI=1S/C30H31BrF2IN4O7P/c1-17-14-20(9-12-23(17)31)28(41)38-25(15-18-7-10-21(11-8-18)30(32,33)46(43,44)45)29(42)37-24(26(35)39)6-3-13-36-27(40)19-4-2-5-22(34)16-19/h2,4-5,7-12,14,16,24-25H,3,6,13,15H2,1H3,(H2,35,39)(H,36,40)(H,37,42)(H,38,41)(H2,43,44,45)/t24-,25-/m0/s1
InChIKey: PSWNGHKKMCDZPT-DQEYMECFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc3ccc(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=O)c1cccc(I)c1)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)cc3C
OpenEye OEToolkits 1.7.6Cc1cc(ccc1Br)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCCNC(=O)c3cccc(c3)I)C(=O)N
CACTVS 3.370Cc1cc(ccc1Br)C(=O)N[CH](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)C(=O)N[CH](CCCNC(=O)c3cccc(I)c3)C(N)=O
CACTVS 3.370Cc1cc(ccc1Br)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)C(=O)N[C@@H](CCCNC(=O)c3cccc(I)c3)C(N)=O
OpenEye OEToolkits 1.7.6Cc1cc(ccc1Br)C(=O)NC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)NC(CCCNC(=O)c3cccc(c3)I)C(=O)N
Name:N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
ZINC: ZINC000150341868
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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