SEQ2FUN

BioLiP

PDB CCD ID: A1CAF
Number of entries in BioLiP: 1
Chemical formula: C21 H32 N4 O3
InChI: InChI=1S/C21H32N4O3/c1-13(14-7-8-14)22-21(27)28-17-10-9-16(11-17)18-12-19(25-24-18)23-20(26)15-5-3-2-4-6-15/h12-17H,2-11H2,1H3,(H,22,27)(H2,23,24,25,26)/t13-,16+,17+/m0/s1
InChIKey: GNVCEPSJOONGHL-IAOVAPTHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C[C@H](C1CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3cc(n[nH]3)NC(=O)C4CCCCC4
CACTVS 3.385C[C@@H](NC(=O)O[C@@H]1CC[C@@H](C1)c2[nH]nc(NC(=O)C3CCCCC3)c2)C4CC4
OpenEye OEToolkits 3.1.0.0CC(C1CC1)NC(=O)OC2CCC(C2)c3cc(n[nH]3)NC(=O)C4CCCCC4
CACTVS 3.385C[CH](NC(=O)O[CH]1CC[CH](C1)c2[nH]nc(NC(=O)C3CCCCC3)c2)C4CC4
ACDLabs 14.52O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC(C)C2CC2)C1)C1CCCCC1
Name:(1R,3R)-3-{3-[(cyclohexanecarbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate
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).