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BioLiP Library

PDB CCD ID: UET
Number of entries in BioLiP: 1
Chemical formula: C26 H29 N5 O4 S
InChI: InChI=1S/C26H29N5O4S/c27-25(28)22-13-11-20(12-14-22)16-29-24(32)17-30-26(33)23(15-19-7-3-1-4-8-19)31-36(34,35)18-21-9-5-2-6-10-21/h1-14,23,31H,15-18H2,(H3,27,28)(H,29,32)(H,30,33)/t23-/m1/s1
InChIKey: BHPZMFXUQRHXSO-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@H](C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3
CACTVS 3.385NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3)cc1
ACDLabs 12.01O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)Cc2ccccc2)Cc3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3
CACTVS 3.385NC(=N)c1ccc(CNC(=O)CNC(=O)[CH](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3)cc1
Name:N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE
ChEMBL: CHEMBL3608989
ZINC: ZINC000003818000
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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