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BioLiP Library

PDB CCD ID: AO2
Number of entries in BioLiP: 1
Chemical formula: C17 H27 N3 O2
InChI: InChI=1S/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/t15-,16+/m1/s1
InChIKey: IQMLIGOOOFEBAH-CVEARBPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)NNC(=O)C(C(CC2CCCCC2)N)O
CACTVS 3.341Cc1ccc(NNC(=O)[CH](O)[CH](N)CC2CCCCC2)cc1
ACDLabs 10.04O=C(NNc1ccc(cc1)C)C(O)C(N)CC2CCCCC2
CACTVS 3.341Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CC2CCCCC2)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)NNC(=O)[C@H]([C@@H](CC2CCCCC2)N)O
Name:N'-(2S,3R)-3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTANO-N-(4-METHYLPHENYL)HYDRAZIDE
ChEMBL: CHEMBL354739
DrugBank: DB03086
ZINC: ZINC000006522559
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)(download the PDF file).
  • 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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