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BioLiP

PDB CCD ID: 167
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N2 O4
InChI: InChI=1S/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20+,22-/m1/s1
InChIKey: NMOUMGFCBOWPAB-RZUBCFFCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cccc(c1)c2ccc3[CH]([CH](O)Cc3c2)[CH](CCCCC(N)=N)C(O)=O
CACTVS 3.341COc1cccc(c1)c2ccc3[C@@H]([C@@H](O)Cc3c2)[C@@H](CCCCC(N)=N)C(O)=O
ACDLabs 10.04O=C(O)C(C2c1ccc(cc1CC2O)c3cccc(OC)c3)CCCCC(=[N@H])N
OpenEye OEToolkits 1.5.0COc1cccc(c1)c2ccc3c(c2)CC(C3C(CCCCC(=N)N)C(=O)O)O
OpenEye OEToolkits 1.5.0COc1cccc(c1)c2ccc3c(c2)C[C@@H]([C@H]3[C@@H](CCCCC(=N)N)C(=O)O)O
Name:6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID;
GR167088
DrugBank: DB06866
ZINC: ZINC000033922526
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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