SEQ2FUN

BioLiP

PDB CCD ID: A1CAG
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N5 O3
InChI: InChI=1S/C21H27N5O3/c1-21(8-9-21)24-20(28)29-16-6-5-15(11-16)17-12-18(26-25-17)23-19(27)7-4-14-3-2-10-22-13-14/h2-3,10,12-13,15-16H,4-9,11H2,1H3,(H,24,28)(H2,23,25,26,27)/t15-,16-/m1/s1
InChIKey: ZPIADNJLBPEZRZ-HZPDHXFCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC1(CC1)NC(=O)OC2CCC(C2)c3cc(n[nH]3)NC(=O)CCc4cccnc4
OpenEye OEToolkits 3.1.0.0CC1(CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3cc(n[nH]3)NC(=O)CCc4cccnc4
ACDLabs 14.52O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC2(C)CC2)C1)CCc1cccnc1
CACTVS 3.385CC1(CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3[nH]nc(NC(=O)CCc4cccnc4)c3
CACTVS 3.385CC1(CC1)NC(=O)O[CH]2CC[CH](C2)c3[nH]nc(NC(=O)CCc4cccnc4)c3
Name:(1R,3R)-3-{3-[3-(pyridin-3-yl)propanamido]-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).