SEQ2FUN

BioLiP

PDB CCD ID: A1CAI
Number of entries in BioLiP: 1
Chemical formula: C21 H28 N4 O4
InChI: InChI=1S/C21H28N4O4/c1-13(2)22-21(27)29-17-9-6-15(11-17)18-12-19(25-24-18)23-20(26)10-14-4-7-16(28-3)8-5-14/h4-5,7-8,12-13,15,17H,6,9-11H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t15-,17-/m1/s1
InChIKey: OFSZDCXMNSCJLL-NVXWUHKLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)NC(=O)OC1CCC(C1)c2cc(n[nH]2)NC(=O)Cc3ccc(cc3)OC
CACTVS 3.385COc1ccc(CC(=O)Nc2cc([nH]n2)[CH]3CC[CH](C3)OC(=O)NC(C)C)cc1
OpenEye OEToolkits 3.1.0.0CC(C)NC(=O)O[C@@H]1CC[C@@H](C1)c2cc(n[nH]2)NC(=O)Cc3ccc(cc3)OC
ACDLabs 14.52O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC(C)C)C1)Cc1ccc(OC)cc1
CACTVS 3.385COc1ccc(CC(=O)Nc2cc([nH]n2)[C@H]3CC[C@H](C3)OC(=O)NC(C)C)cc1
Name:(1R,3R)-3-{3-[2-(4-methoxyphenyl)acetamido]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate
ChEMBL: CHEMBL5776550
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).