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Summary Geometry Related PDB entries

5H7

Summary

Name:	N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
Formula:	C24 H23 F3 N4 O
Formal charge:	0
Formula weight:	440.461 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
OpenEye OEToolkits	1.9.2	N-[4-[(1R,3S,5S)-3-azanyl-5-methyl-cyclohexyl]pyridin-3-yl]-6-[2,6-bis(fluoranyl)phenyl]-5-fluoranyl-pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C4(C)CC(N)CC(c3c(NC(c1nc(c(cc1)F)c2c(cccc2F)F)=O)cncc3)C4
InChI	InChI	1.03	InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1
InChIKey	InChI	1.03	VRQXRVAKPDCRCI-ZNMIVQPWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F
SMILES	CACTVS	3.385	C[CH]1C[CH](N)C[CH](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@H]1C[C@H](C[C@H](C1)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F
SMILES	OpenEye OEToolkits	1.9.2	CC1CC(CC(C1)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F

219869

PDB entries from 2024-05-15

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