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BioLiP

PDB CCD ID: DX9
Number of entries in BioLiP: 2
Chemical formula: C26 H28 N4 O3
InChI: InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/b27-16+/t23-,24-/m0/s1
InChIKey: AGRCGQSFFMCBRE-DGUCVARSSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(c2ccc(OC1CCN(C(=[N@H])C)C1)cc2)Cc4cc3cc(C(=[N@H])N)ccc3cc4
OpenEye OEToolkits 1.5.0[H]/N=C(\C)/N1CC[C@@H](C1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)/C(=N/[H])/N)C(=O)O
CACTVS 3.341CC(=N)N1CC[CH](C1)Oc2ccc(cc2)[CH](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)=O
CACTVS 3.341CC(=N)N1CC[C@@H](C1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0[H]N=C(C)N1CCC(C1)Oc2ccc(cc2)C(Cc3ccc4ccc(cc4c3)C(=N[H])N)C(=O)O
Name:(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic acid;
DX9056A
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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