SEQ2FUN

BioLiP

PDB CCD ID: A1IT1
Number of entries in BioLiP: 2
Chemical formula: C27 H26 N2 O2
InChI: InChI=1S/C27H26N2O2/c30-26-17-24(22-13-7-8-14-23(22)26)27(31)29-16-15-28(18-20-9-3-1-4-10-20)25(19-29)21-11-5-2-6-12-21/h1-14,24-25H,15-19H2/t24-,25+/m1/s1
InChIKey: UTDHFZWVCNRNGD-RPBOFIJWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1C[C@@H](C(=O)N2CCN(Cc3ccccc3)[C@@H](C2)c4ccccc4)c5ccccc15
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCN(C[C@H]2c3ccccc3)C(=O)[C@@H]4CC(=O)c5c4cccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCN(CC2c3ccccc3)C(=O)C4CC(=O)c5c4cccc5
CACTVS 3.385O=C1C[CH](C(=O)N2CCN(Cc3ccccc3)[CH](C2)c4ccccc4)c5ccccc15
Name:(3~{R})-3-[(3~{R})-3-phenyl-4-(phenylmethyl)piperazin-1-yl]carbonyl-2,3-dihydroinden-1-one;
(3R)-3-[(3R)-4-benzyl-3-phenyl-piperidine-1-carbonyl]indan-1-one
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).