SEQ2FUN

BioLiP

PDB CCD ID: A1CAE
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N4 O5 S
InChI: InChI=1S/C22H28N4O5S/c1-22(9-10-22)24-21(28)31-16-6-5-15(12-16)18-13-19(26-25-18)23-20(27)11-14-3-7-17(8-4-14)32(2,29)30/h3-4,7-8,13,15-16H,5-6,9-12H2,1-2H3,(H,24,28)(H2,23,25,26,27)/t15-,16-/m1/s1
InChIKey: JJKXCNWITYNPPG-HZPDHXFCSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC2(C)CC2)C1)Cc1ccc(cc1)S(C)(=O)=O
CACTVS 3.385CC1(CC1)NC(=O)O[CH]2CC[CH](C2)c3[nH]nc(NC(=O)Cc4ccc(cc4)[S](C)(=O)=O)c3
OpenEye OEToolkits 3.1.0.0CC1(CC1)NC(=O)OC2CCC(C2)c3cc(n[nH]3)NC(=O)Cc4ccc(cc4)S(=O)(=O)C
OpenEye OEToolkits 3.1.0.0CC1(CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3cc(n[nH]3)NC(=O)Cc4ccc(cc4)S(=O)(=O)C
CACTVS 3.385CC1(CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3[nH]nc(NC(=O)Cc4ccc(cc4)[S](C)(=O)=O)c3
Name:(1R,3R)-3-(3-{2-[4-(methanesulfonyl)phenyl]acetamido}-1H-pyrazol-5-yl)cyclopentyl (1-methylcyclopropyl)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).