SEQ2FUN

BioLiP

PDB CCD ID: 4YC
Number of entries in BioLiP: 1
Chemical formula: C17 H25 Cl N3 O
InChI: InChI=1S/C17H24ClN3O/c1-12-9-20(7-6-19-12)10-16(22)21-11-17(2,3)14-5-4-13(18)8-15(14)21/h4-5,8,12,19H,6-7,9-11H2,1-3H3/p+1/t12-/m1/s1
InChIKey: NUUUULZSGGTOOQ-GFCCVEGCSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1CN(CC[NH2+]1)CC(=O)N2CC(c3c2cc(cc3)Cl)(C)C
CACTVS 3.385C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CC(C)(C)c3ccc(Cl)cc23
OpenEye OEToolkits 1.9.2C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CC(c3c2cc(cc3)Cl)(C)C
CACTVS 3.385C[CH]1CN(CC[NH2+]1)CC(=O)N2CC(C)(C)c3ccc(Cl)cc23
ACDLabs 12.01CC1[NH2+]CCN(C1)CC(=O)N2c3c(C(C2)(C)C)ccc(Cl)c3
Name:(2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium

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).