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BioLiP

PDB CCD ID: CT2
Number of entries in BioLiP: 1
Chemical formula: C19 H27 N O3
InChI: InChI=1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKey: ONABDOMWRCXLPX-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCC[CH](NC(=O)OC1(CCCC1)Cc2ccccc2)C=O
ACDLabs 10.04O=C(OC2(Cc1ccccc1)CCCC2)NC(C=O)CCCC
OpenEye OEToolkits 1.5.0CCCCC(C=O)NC(=O)OC1(CCCC1)Cc2ccccc2
OpenEye OEToolkits 1.5.0CCCC[C@@H](C=O)NC(=O)OC1(CCCC1)Cc2ccccc2
CACTVS 3.341CCCC[C@H](NC(=O)OC1(CCCC1)Cc2ccccc2)C=O
Name:1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE
ChEMBL: CHEMBL117658
DrugBank: DB07593
ZINC: ZINC000027091140
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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