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BioLiP

PDB CCD ID: 6H5
Number of entries in BioLiP: 3
Chemical formula: C30 H35 N5 O5
InChI: InChI=1S/C30H35N5O5/c1-39-22-7-5-8-23(18-22)40-27-10-6-9-26(35-15-3-2-4-16-35)24(27)19-33-30(32)34-28(36)21-13-11-20(12-14-21)17-25(31)29(37)38/h5-14,18,25H,2-4,15-17,19,31H2,1H3,(H,37,38)(H3,32,33,34,36)/t25-/m0/s1
InChIKey: UDMPHIGEFLMAIW-VWLOTQADSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=N)NC(=O)c4ccc(C[CH](N)C(O)=O)cc4)c1
OpenEye OEToolkits 2.0.4COc1cccc(c1)Oc2cccc(c2CNC(=N)NC(=O)c3ccc(cc3)CC(C(=O)O)N)N4CCCCC4
OpenEye OEToolkits 2.0.4[H]/N=C(/NCc1c(cccc1Oc2cccc(c2)OC)N3CCCCC3)\NC(=O)c4ccc(cc4)C[C@@H](C(=O)O)N
CACTVS 3.385COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=N)NC(=O)c4ccc(C[C@H](N)C(O)=O)cc4)c1
ACDLabs 12.01N(\C(=N)NCc1c(cccc1Oc2cccc(c2)OC)N3CCCCC3)C(=O)c4ccc(cc4)CC(C(=O)O)N
Name:4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine
ChEMBL: CHEMBL3797264
ZINC: ZINC000584904855
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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