SEQ2FUN

BioLiP

PDB CCD ID: A1BW4
Number of entries in BioLiP: 2
Chemical formula: C25 H25 Cl N4 O2
InChI: InChI=1S/C25H25ClN4O2/c1-24(23(27)32)8-9-25(13-24)14-29-21-19(25)20(26)18(12-28-21)16-6-3-5-15(11-16)17-7-4-10-30(2)22(17)31/h3-7,10-12H,8-9,13-14H2,1-2H3,(H2,27,32)(H,28,29)/t24-,25-/m0/s1
InChIKey: RBWRXPHCLWKTNY-DQEYMECFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC1(CCC2(C1)CNc3c2c(c(cn3)c4cccc(c4)C5=CC=CN(C5=O)C)Cl)C(=O)N
CACTVS 3.385CN1C=CC=C(C1=O)c2cccc(c2)c3cnc4NC[C@@]5(CC[C@@](C)(C5)C(N)=O)c4c3Cl
CACTVS 3.385CN1C=CC=C(C1=O)c2cccc(c2)c3cnc4NC[C]5(CC[C](C)(C5)C(N)=O)c4c3Cl
ACDLabs 14.52O=C1C(=CC=CN1C)c1cccc(c1)c1cnc2NCC3(CCC(C)(C3)C(N)=O)c2c1Cl
OpenEye OEToolkits 3.1.0.0C[C@@]1(CC[C@]2(C1)CNc3c2c(c(cn3)c4cccc(c4)C5=CC=CN(C5=O)C)Cl)C(=O)N
Name:(1R,3S,5'P)-4'-chloro-3-methyl-5'-[(3M)-3-(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-3-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).