SEQ2FUN

BioLiP

PDB CCD ID: A1A3N
Number of entries in BioLiP: 1
Chemical formula: C24 H23 N5 O2
InChI: InChI=1S/C24H23N5O2/c30-23(20-9-4-11-26-20)27-21-15-28(13-10-18(21)17-6-2-1-3-7-17)24(31)19-8-5-12-29-16-25-14-22(19)29/h1-9,11-12,14,16,18,21,26H,10,13,15H2,(H,27,30)/t18-,21+/m0/s1
InChIKey: HKQMQULFONPPAN-GHTZIAJQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(N[CH]1CN(CC[CH]1c2ccccc2)C(=O)c3cccn4cncc34)c5[nH]ccc5
CACTVS 3.385O=C(N[C@@H]1CN(CC[C@H]1c2ccccc2)C(=O)c3cccn4cncc34)c5[nH]ccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2CCN(C[C@H]2NC(=O)c3ccc[nH]3)C(=O)c4cccn5c4cnc5
ACDLabs 14.52O=C(c1cccn2cncc21)N1CCC(C(NC(=O)c2ccc[NH]2)C1)c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCN(CC2NC(=O)c3ccc[nH]3)C(=O)c4cccn5c4cnc5
Name:N-{(3S,4S)-1-[(4S)-imidazo[1,5-a]pyridine-8-carbonyl]-4-phenylpiperidin-3-yl}-1H-pyrrole-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).