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Summary Geometry Related PDB entries

NN7

Summary

Name:	N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide
Formula:	C25 H27 F N4 O2 S
Formal charge:	0
Formula weight:	466.571 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2S)-1-{[1-(4-fluorophenyl)-1H-indazol-4-yl]amino}propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
OpenEye OEToolkits	1.7.6	N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1c(cc(cc1C)C)C)NC(C)CNc2cccc3c2cnn3c4ccc(F)cc4
InChI	InChI	1.03	InChI=1S/C25H27FN4O2S/c1-16-12-17(2)25(18(3)13-16)33(31,32)29-19(4)14-27-23-6-5-7-24-22(23)15-28-30(24)21-10-8-20(26)9-11-21/h5-13,15,19,27,29H,14H2,1-4H3/t19-/m0/s1
InChIKey	InChI	1.03	NMWIJNGJMPMFQG-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](CNc1cccc2n(ncc12)c3ccc(F)cc3)N[S](=O)(=O)c4c(C)cc(C)cc4C
SMILES	CACTVS	3.385	C[CH](CNc1cccc2n(ncc12)c3ccc(F)cc3)N[S](=O)(=O)c4c(C)cc(C)cc4C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(c(c(c1)C)S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3c4ccc(cc4)F)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(c(c(c1)C)S(=O)(=O)NC(C)CNc2cccc3c2cnn3c4ccc(cc4)F)C

223532

數據於2024-08-07公開中

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