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BioLiP Library

PDB CCD ID: CT1
Number of entries in BioLiP: 1
Chemical formula: C18 H27 N O3
InChI: InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1
InChIKey: ZLZXUNHJWVLGTE-DLBZAZTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCC[CH](NC(=O)O[CH](Cc1ccccc1)C(C)C)C=O
ACDLabs 10.04O=CC(NC(=O)OC(Cc1ccccc1)C(C)C)CCCC
OpenEye OEToolkits 1.5.0CCCCC(C=O)NC(=O)OC(Cc1ccccc1)C(C)C
OpenEye OEToolkits 1.5.0CCCC[C@@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C
CACTVS 3.341CCCC[C@H](NC(=O)O[C@H](Cc1ccccc1)C(C)C)C=O
Name:(1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE
ChEMBL: CHEMBL113948
DrugBank: DB07592
ZINC: ZINC000027083677
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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