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BioLiP

PDB CCD ID: A1AHP
Number of entries in BioLiP: 4
Chemical formula: C29 H34 N8 O2
InChI: InChI=1S/C29H34N8O2/c1-21-14-24(34-11-8-29(2,19-34)22-6-4-3-5-7-22)15-26(38)37(21)13-10-32-28(39)33-23-17-36(18-23)27-25-16-30-20-35(25)12-9-31-27/h3-7,9,12,14-16,20,23H,8,10-11,13,17-19H2,1-2H3,(H2,32,33,39)/t29-/m0/s1
InChIKey: QTUPWQPJYZPSTC-LJAQVGFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CC(=CC(=O)N1CCNC(=O)NC2CN(C2)c3c4cncn4ccn3)N5CC[C@](C5)(C)c6ccccc6
CACTVS 3.385CC1=CC(=CC(=O)N1CCNC(=O)NC2CN(C2)c3nccn4cncc34)N5CC[C@@](C)(C5)c6ccccc6
CACTVS 3.385CC1=CC(=CC(=O)N1CCNC(=O)NC2CN(C2)c3nccn4cncc34)N5CC[C](C)(C5)c6ccccc6
ACDLabs 12.01CC1(CCN(C1)C=1C=C(C)N(CCNC(=O)NC2CN(C2)c2nccn3cncc32)C(=O)C=1)c1ccccc1
OpenEye OEToolkits 2.0.7CC1=CC(=CC(=O)N1CCNC(=O)NC2CN(C2)c3c4cncn4ccn3)N5CCC(C5)(C)c6ccccc6
Name:N-{1-[(4R)-imidazo[1,5-a]pyrazin-8-yl]azetidin-3-yl}-N'-(2-{6-methyl-4-[(3R)-3-methyl-3-phenylpyrrolidin-1-yl]-2-oxopyridin-1(2H)-yl}ethyl)urea
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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