SEQ2FUN

BioLiP

PDB CCD ID: A1A1Y
Number of entries in BioLiP: 1
Chemical formula: C25 H30 N6 O2
InChI: InChI=1S/C25H30N6O2/c26-25-29-19-7-6-16(14-20(19)30-25)8-11-28-23(32)22-10-13-31(22)24(33)21-15-18(9-12-27-21)17-4-2-1-3-5-17/h1-7,14,18,21-22,27H,8-13,15H2,(H,28,32)(H3,26,29,30)/t18-,21+,22-/m0/s1
InChIKey: JAQKIQJBWFVAMC-BWAGFHJFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2CCN[C@H](C2)C(=O)N3CC[C@H]3C(=O)NCCc4ccc5c(c4)nc([nH]5)N
ACDLabs 12.01O=C(NCCc1ccc2[NH]c(N)nc2c1)C1CCN1C(=O)C1CC(CCN1)c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCNC(C2)C(=O)N3CCC3C(=O)NCCc4ccc5c(c4)nc([nH]5)N
CACTVS 3.385Nc1[nH]c2ccc(CCNC(=O)[CH]3CCN3C(=O)[CH]4C[CH](CCN4)c5ccccc5)cc2n1
CACTVS 3.385Nc1[nH]c2ccc(CCNC(=O)[C@@H]3CCN3C(=O)[C@H]4C[C@H](CCN4)c5ccccc5)cc2n1
Name:(2S)-N-[2-(2-amino-1H-1,3-benzimidazol-5-yl)ethyl]-1-[(2R,4S)-4-phenylpiperidine-2-carbonyl]azetidine-2-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).