BioLiP

PDB

BioLiP

PDB CCD ID:

TRW

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	N[C@@H](Cc1c[nH]c2c(O)c(NNc3ccccc3)ccc12)C=O
ACDLabs 10.04	O=CC(N)Cc2c1ccc(c(O)c1nc2)NNc3ccccc3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)NNc2ccc3c(c[nH]c3c2O)C[C@@H](C=O)N
CACTVS 3.341	N[CH](Cc1c[nH]c2c(O)c(NNc3ccccc3)ccc12)C=O
OpenEye OEToolkits 1.5.0	c1ccc(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, 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).