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BioLiP

PDB CCD ID: P5B
Number of entries in BioLiP: 1
Chemical formula: C26 H33 N7 O5 S
InChI: InChI=1S/C26H33N7O5S/c1-2-39(37,38)33-22(13-18-15-30-20-6-4-3-5-19(18)20)26(36)32-21(11-12-23(27)34)25(35)31-14-16-7-9-17(10-8-16)24(28)29/h3-10,15,21-22,30,33H,2,11-14H2,1H3,(H2,27,34)(H3,28,29)(H,31,35)(H,32,36)/t21-,22+/m0/s1
InChIKey: FJGWLOKDOKYXMU-FCHUYYIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[S](=O)(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N
CACTVS 3.341CC[S](=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC)Cc3c2ccccc2nc3)CCC(=O)N
OpenEye OEToolkits 1.5.0CCS(=O)(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N
OpenEye OEToolkits 1.5.0CCS(=O)(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N
Name:N-(ETHYLSULFONYL)TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}GLUTAMAMIDE;
2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE)
DrugBank: DB04758
ZINC: ZINC000003989238
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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