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BioLiP

PDB CCD ID: B7V
Number of entries in BioLiP: 2
Chemical formula: C17 H18 Cl N5 O3
InChI: InChI=1S/C17H18ClN5O3/c1-25-15-6-11(2-3-13(15)18)21-17-12(16(20)24)8-23(22-17)14-9-26-5-4-10(14)7-19/h2-3,6,8,10,14H,4-5,9H2,1H3,(H2,20,24)(H,21,22)/t10-,14+/m1/s1
InChIKey: MFWQXZZXOUIDTN-YGRLFVJLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(ccc1Cl)Nc2c(cn(n2)C3COCCC3C#N)C(=O)N
OpenEye OEToolkits 2.0.6COc1cc(ccc1Cl)Nc2c(cn(n2)[C@H]3COCC[C@@H]3C#N)C(=O)N
CACTVS 3.385COc1cc(Nc2nn(cc2C(N)=O)[C@H]3COCC[C@@H]3C#N)ccc1Cl
ACDLabs 12.01C(c2cn(C1C(CCOC1)C#N)nc2Nc3cc(OC)c(cc3)Cl)(N)=O
CACTVS 3.385COc1cc(Nc2nn(cc2C(N)=O)[CH]3COCC[CH]3C#N)ccc1Cl
Name:3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide
ChEMBL: CHEMBL4071005
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)(download the PDF file).
  • 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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