SEQ2FUN

BioLiP

PDB CCD ID: A1CLI
Number of entries in BioLiP: 1
Chemical formula: C28 H39 N3 O2
InChI: InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1
InChIKey: KQWVAUSXZDRQPZ-UMTXDNHDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCN(CC)C(=O)c1ccc(cc1)C(c2cccc(c2)OC)N3CC(N(CC3C)CC=C)C
ACDLabs 14.52CCN(CC)C(=O)c1ccc(cc1)C(c1cc(OC)ccc1)N1CC(C)N(CC1C)CC=C
CACTVS 3.385CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2C[C@@H](C)N(CC=C)C[C@@H]2C)c3cccc(OC)c3
OpenEye OEToolkits 3.1.0.0CCN(CC)C(=O)c1ccc(cc1)[C@H](c2cccc(c2)OC)N3C[C@H](N(C[C@@H]3C)CC=C)C
CACTVS 3.385CCN(CC)C(=O)c1ccc(cc1)[CH](N2C[CH](C)N(CC=C)C[CH]2C)c3cccc(OC)c3
Name:4-[(R)-[(2S,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl]-N,N-diethylbenzamide
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).