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BioLiP

PDB CCD ID: 3BP
Number of entries in BioLiP: 1
Chemical formula: C30 H36 N6 O5 S
InChI: InChI=1S/C30H36N6O5S/c1-2-42(40,41)36-26(18-20-8-12-23(13-9-20)22-6-4-3-5-7-22)30(39)35-25(16-17-27(31)37)29(38)34-19-21-10-14-24(15-11-21)28(32)33/h3-15,25-26,36H,2,16-19H2,1H3,(H2,31,37)(H3,32,33)(H,34,38)(H,35,39)/t25-,26+/m0/s1
InChIKey: DSXLGZNVVMZNSK-IZZNHLLZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCS(=O)(=O)N[C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N
OpenEye OEToolkits 1.5.0CCS(=O)(=O)NC(Cc1ccc(cc1)c2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N
CACTVS 3.341CC[S](=O)(=O)N[CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N
CACTVS 3.341CC[S](=O)(=O)N[C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N
ACDLabs 10.04O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCC(=O)N)Cc3ccc(c2ccccc2)cc3)CC
Name:2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-PROPIONYLAMINO)-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)
ChEMBL: CHEMBL1230094
ZINC: ZINC000003989240
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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