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BioLiP

PDB CCD ID: 5PI
Number of entries in BioLiP: 1
Chemical formula: C29 H39 N7 O6 S
InChI: InChI=1S/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1
InChIKey: UHMORXPPNXDKHY-LOSJGSFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCOc1ccc2[nH]cc(C[CH](N[S](=O)(=O)CC)C(=O)N[CH](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N)c2c1
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC)Cc3c2cc(OCCC)ccc2nc3)CCC(=O)N
CACTVS 3.341CCCOc1ccc2[nH]cc(C[C@@H](N[S](=O)(=O)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N)c2c1
OpenEye OEToolkits 1.5.0CCCOc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N)NS(=O)(=O)CC
OpenEye OEToolkits 1.5.0CCCOc1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N)NS(=O)(=O)CC
Name:N-(ETHYLSULFONYL)-5-PROPOXY-L-TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-L-GLUTAMAMIDE;
2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)
DrugBank: DB04606
ZINC: ZINC000003989246
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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