SEQ2FUN

BioLiP

PDB CCD ID: XRU
Number of entries in BioLiP: 2
Chemical formula: C22 H36 Cl N5 O2
InChI: InChI=1S/C22H36ClN5O2/c1-5-26(6-2)14-12-24-21(29)19-15-17(9-10-20(19)23)25-22(30)28-13-11-18(16-28)27(7-3)8-4/h9-10,15,18H,5-8,11-14,16H2,1-4H3,(H,24,29)(H,25,30)/t18-/m0/s1
InChIKey: HXBOSXZAYFFVMO-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC)CCNC(=O)c1cc(NC(=O)N2CC[CH](C2)N(CC)CC)ccc1Cl
CACTVS 3.385CCN(CC)CCNC(=O)c1cc(NC(=O)N2CC[C@@H](C2)N(CC)CC)ccc1Cl
OpenEye OEToolkits 2.0.7CCN(CC)CCNC(=O)c1cc(ccc1Cl)NC(=O)N2CCC(C2)N(CC)CC
ACDLabs 12.01O=C(Nc1cc(C(=O)NCCN(CC)CC)c(Cl)cc1)N1CCC(C1)N(CC)CC
OpenEye OEToolkits 2.0.7CCN(CC)CCNC(=O)c1cc(ccc1Cl)NC(=O)N2CC[C@@H](C2)N(CC)CC
Name:(3S)-N-(4-chloro-3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
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).