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BioLiP

PDB CCD ID: WIQ
Number of entries in BioLiP: 5
Chemical formula: C26 H30 Cl N7 O3
InChI: InChI=1S/C26H30ClN7O3/c1-4-23(35)32-12-17(10-18(32)13-37-3)34-26(29-2)24(25(28)36)20(31-34)8-5-15-9-21-22(11-19(15)27)33(14-30-21)16-6-7-16/h9,11,14,16-18,29H,4,6-7,10,12-13H2,1-3H3,(H2,28,36)/t17-,18+/m0/s1
InChIKey: ZYRPDGRQBLKEPY-ZWKOTPCHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(CC1COC)n2c(c(c(n2)C#Cc3cc4c(cc3Cl)n(cn4)C5CC5)C(=O)N)NC
CACTVS 3.385CCC(=O)N1C[C@H](C[C@@H]1COC)n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC
OpenEye OEToolkits 2.0.7CCC(=O)N1C[C@H](C[C@@H]1COC)n2c(c(c(n2)C#Cc3cc4c(cc3Cl)n(cn4)C5CC5)C(=O)N)NC
ACDLabs 12.01CCC(=O)N1CC(CC1COC)n1nc(C#Cc2cc3ncn(C4CC4)c3cc2Cl)c(c1NC)C(N)=O
CACTVS 3.385CCC(=O)N1C[CH](C[CH]1COC)n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC
Name:3-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-(prop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide
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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