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Summary Geometry Related PDB entries

6LT

Summary

Name:	3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide
Formula:	C28 H29 F2 N5 O2
Formal charge:	0
Formula weight:	505.559 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide
OpenEye OEToolkits	2.0.4	5-[bis(fluoranyl)methyl]-~{N}-[4-[(5~{S},6~{S})-6-oxidanyl-6,7,8,9-tetrahydro-5~{H}-imidazo[1,5-a]azepin-5-yl]-3-phenyl-phenyl]-2-propan-2-yl-pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21cncn1C(C(CCC2)O)c3c(cc(cc3)NC(=O)c4cc(nn4C(C)C)C(F)F)c5ccccc5
InChI	InChI	1.03	InChI=1S/C28H29F2N5O2/c1-17(2)35-24(14-23(33-35)27(29)30)28(37)32-19-11-12-21(22(13-19)18-7-4-3-5-8-18)26-25(36)10-6-9-20-15-31-16-34(20)26/h3-5,7-8,11-17,25-27,36H,6,9-10H2,1-2H3,(H,32,37)/t25-,26-/m0/s1
InChIKey	InChI	1.03	ANNKHJQLDMGQFM-UIOOFZCWSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1nc(cc1C(=O)Nc2ccc([C@H]3[C@@H](O)CCCc4cncn34)c(c2)c5ccccc5)C(F)F
SMILES	CACTVS	3.385	CC(C)n1nc(cc1C(=O)Nc2ccc([CH]3[CH](O)CCCc4cncn34)c(c2)c5ccccc5)C(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC(C)n1c(cc(n1)C(F)F)C(=O)Nc2ccc(c(c2)c3ccccc3)[C@H]4[C@H](CCCc5n4cnc5)O
SMILES	OpenEye OEToolkits	2.0.4	CC(C)n1c(cc(n1)C(F)F)C(=O)Nc2ccc(c(c2)c3ccccc3)C4C(CCCc5n4cnc5)O

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數據於2024-07-17公開中

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