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BioLiP

PDB CCD ID: FD2
Number of entries in BioLiP: 1
Chemical formula: C27 H30 N4 O5 S
InChI: InChI=1S/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)/t24-/m0/s1
InChIKey: JJLGQWCKMHPBEB-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)C(=O)OC)NS(=O)(=O)c3ccc4ccccc4c3)\N
CACTVS 3.341COC(=O)[CH]1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
ACDLabs 10.04O=C(N1CCC(C(=O)OC)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)CC(C(=O)N2CCC(CC2)C(=O)OC)NS(=O)(=O)c3ccc4ccccc4c3)N
CACTVS 3.341COC(=O)[C@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
Name:N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANINYL)ISOPIPECOLINIC ACID METHYL ESTER
ChEMBL: CHEMBL343892
DrugBank: DB01745
ZINC: ZINC000012501050
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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