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BioLiP

PDB CCD ID: A1A1B
Number of entries in BioLiP: 4
Chemical formula: C26 H32 N8 O
InChI: InChI=1S/C26H32N8O/c1-4-19(27)24-18-14-33(26(35)17(18)13-23(29-24)32-12-6-7-15(32)2)21-9-5-8-20(28-21)25-31-30-22-11-10-16(3)34(22)25/h5,8-9,13,15-16,19H,4,6-7,10-12,14,27H2,1-3H3/t15-,16+,19-/m1/s1
InChIKey: FOLSZCLZVLICGG-JTDSTZFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](N)c1nc(cc2C(=O)N(Cc12)c3cccc(n3)c4nnc5CC[CH](C)n45)N6CCC[CH]6C
OpenEye OEToolkits 2.0.7CCC(c1c2c(cc(n1)N3CCCC3C)C(=O)N(C2)c4cccc(n4)c5nnc6n5C(CC6)C)N
CACTVS 3.385CC[C@@H](N)c1nc(cc2C(=O)N(Cc12)c3cccc(n3)c4nnc5CC[C@H](C)n45)N6CCC[C@H]6C
ACDLabs 12.01CC1CCc2nnc(n21)c1cccc(n1)N1Cc2c(cc(nc2C(N)CC)N2CCCC2C)C1=O
OpenEye OEToolkits 2.0.7CC[C@H](c1c2c(cc(n1)N3CCC[C@H]3C)C(=O)N(C2)c4cccc(n4)c5nnc6n5[C@H](CC6)C)N
Name:4-[(1R)-1-aminopropyl]-2-{6-[(4S,5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-yl}-6-[(2R)-2-methylpyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
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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