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BioLiP

PDB CCD ID: TRW
Number of entries in BioLiP: 0
Chemical formula: C17 H18 N4 O2
InChI: InChI=1S/C17H18N4O2/c18-12(10-22)8-11-9-19-16-14(11)6-7-15(17(16)23)21-20-13-4-2-1-3-5-13/h1-7,9-10,12,19-21,23H,8,18H2/t12-/m0/s1
InChIKey: PSUOZWHAKZSNOB-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@@H](Cc1c[nH]c2c(O)c(NNc3ccccc3)ccc12)C=O
ACDLabs 10.04O=CC(N)Cc2c1ccc(c(O)c1nc2)NNc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)NNc2ccc3c(c[nH]c3c2O)C[C@@H](C=O)N
CACTVS 3.341N[CH](Cc1c[nH]c2c(O)c(NNc3ccccc3)ccc12)C=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)NNc2ccc3c(c[nH]c3c2O)CC(C=O)N
Name:TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZINO)OCTAHYDRO-INDOL-7-OL;
PHENYLHYDRAZINE ADDUCT
DrugBank: DB08646
ZINC: ZINC000100036939
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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