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Summary Geometry Related PDB entries

0RI

Summary

Name:	Orladeyo
Synonyms:	1-[3-(aminomethyl)phenyl]-N-(5-{(R)-[3-(aminomethyl)phenyl][(cyclopropylmethyl)amino]methyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
Formula:	C30 H26 F4 N6 O
Formal charge:	0
Formula weight:	562.561 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[3-(aminomethyl)phenyl]-N-(5-{(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
OpenEye OEToolkits	2.0.7	2-[3-(aminomethyl)phenyl]-~{N}-[5-[(~{R})-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluoranyl-phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cccc(c1)C(NCC1CC1)c1cc(NC(=O)c2cc(nn2c2cccc(CN)c2)C(F)(F)F)c(F)cc1
InChI	InChI	1.03	InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1
InChIKey	InChI	1.03	UXNXMBYCBRBRFD-MUUNZHRXSA-N
SMILES_CANONICAL	CACTVS	3.385	NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[C@H](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F
SMILES	CACTVS	3.385	NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[CH](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)n2c(cc(n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)[C@@H](c4cccc(c4)C#N)NCC5CC5)CN
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)n2c(cc(n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)C(c4cccc(c4)C#N)NCC5CC5)CN

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