SEQ2FUN

BioLiP

PDB CCD ID: GR1
Number of entries in BioLiP: 1
Chemical formula: C27 H35 N3 O4
InChI: InChI=1S/C27H35N3O4/c1-3-30(4-2)26(32)19-9-7-8-17(14-19)18-12-13-21-20(15-18)16-23(31)25(21)22(27(33)34)10-5-6-11-24(28)29/h7-9,12-15,22-23,25,31H,3-6,10-11,16H2,1-2H3,(H3,28,29)(H,33,34)/t22-,23+,25-/m1/s1
InChIKey: VACZRUKFUJTPNR-GIFXNVAJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)c1cccc(c1)c2ccc3c(c2)C[C@@H]([C@H]3[C@@H](CCCCC(=N)N)C(=O)O)O
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)c1cccc(c1)c2ccc3c(c2)CC(C3C(CCCCC(=N)N)C(=O)O)O
CACTVS 3.341CCN(CC)C(=O)c1cccc(c1)c2ccc3[CH]([CH](O)Cc3c2)[CH](CCCCC(N)=N)C(O)=O
CACTVS 3.341CCN(CC)C(=O)c1cccc(c1)c2ccc3[C@@H]([C@@H](O)Cc3c2)[C@@H](CCCCC(N)=N)C(O)=O
ACDLabs 10.04O=C(N(CC)CC)c3cc(c1cc2c(cc1)C(C(C(=O)O)CCCCC(=[N@H])N)C(O)C2)ccc3
Name:6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-INDAN-1-YL]-HEXANOIC ACID;
GR179849
ZINC: ZINC000031976941
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).