SEQ2FUN

BioLiP

PDB CCD ID: A1CAH
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N6 O3
InChI: InChI=1S/C19H24N6O3/c1-11(12-2-3-12)22-19(27)28-14-5-4-13(8-14)15-9-17(25-24-15)23-18(26)16-10-20-6-7-21-16/h6-7,9-14H,2-5,8H2,1H3,(H,22,27)(H2,23,24,25,26)/t11-,13+,14+/m0/s1
InChIKey: AAIJQAZPXHSVEP-IACUBPJLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](NC(=O)O[C@@H]1CC[C@@H](C1)c2[nH]nc(NC(=O)c3cnccn3)c2)C4CC4
CACTVS 3.385C[CH](NC(=O)O[CH]1CC[CH](C1)c2[nH]nc(NC(=O)c3cnccn3)c2)C4CC4
OpenEye OEToolkits 3.1.0.0C[C@H](C1CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3cc(n[nH]3)NC(=O)c4cnccn4
OpenEye OEToolkits 3.1.0.0CC(C1CC1)NC(=O)OC2CCC(C2)c3cc(n[nH]3)NC(=O)c4cnccn4
ACDLabs 14.52O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC(C)C2CC2)C1)c1cnccn1
Name:(1R,3R)-3-{3-[(pyrazine-2-carbonyl)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).