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BioLiP

PDB CCD ID: RPR
Number of entries in BioLiP: 2
Chemical formula: C27 H30 N4 O3
InChI: InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
InChIKey: XFKVLKLCLYJKNF-MZNJEOGPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(Cc1cccc(c1)C(=N)N)C(=O)OC)NC(=O)c2ccc(cc2)c3cccc(c3)CN
CACTVS 3.341COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c2ccc(cc2)c3cccc(CN)c3
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](Cc1cccc(c1)C(=N)N)C(=O)OC)NC(=O)c2ccc(cc2)c3cccc(c3)CN
CACTVS 3.341COC(=O)[CH](Cc1cccc(c1)C(N)=N)[CH](C)NC(=O)c2ccc(cc2)c3cccc(CN)c3
ACDLabs 10.04O=C(OC)C(Cc1cc(C(=[N@H])N)ccc1)C(NC(=O)c3ccc(c2cccc(c2)CN)cc3)C
Name:3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CARBAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER;
RPR128515
ChEMBL: CHEMBL48046
DrugBank: DB04424
ZINC: ZINC000003815583
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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