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Summary Geometry Related PDB entries

1HW

Summary

Name:	1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone
Formula:	C21 H18 F4 N2 O4
Formal charge:	0
Formula weight:	438.372 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone
OpenEye OEToolkits	1.7.6	1-[(3S,3aS)-3-[3-fluoranyl-4-(trifluoromethyloxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-oxidanyl-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1ccc(cc1F)C4N(N=C3c2c(ccc(OC)c2)CCC34)C(=O)CO
InChI	InChI	1.03	InChI=1S/C21H18F4N2O4/c1-30-13-5-2-11-3-6-14-19(15(11)9-13)26-27(18(29)10-28)20(14)12-4-7-17(16(22)8-12)31-21(23,24)25/h2,4-5,7-9,14,20,28H,3,6,10H2,1H3/t14-,20-/m1/s1
InChIKey	InChI	1.03	RPGVJSZQQKMKSB-JLTOFOAXSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc2CC[C@H]3[C@H](N(N=C3c2c1)C(=O)CO)c4ccc(OC(F)(F)F)c(F)c4
SMILES	CACTVS	3.370	COc1ccc2CC[CH]3[CH](N(N=C3c2c1)C(=O)CO)c4ccc(OC(F)(F)F)c(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1ccc2c(c1)C3=NN([C@@H]([C@@H]3CC2)c4ccc(c(c4)F)OC(F)(F)F)C(=O)CO
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc2c(c1)C3=NN(C(C3CC2)c4ccc(c(c4)F)OC(F)(F)F)C(=O)CO

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數據於2024-07-10公開中

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