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Summary Geometry Related PDB entries

MBU

Summary

Name:	(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
Formula:	C30 H31 F3 N6 O
Formal charge:	0
Formula weight:	548.602 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
OpenEye OEToolkits	2.0.7	2-[(~{S})-cyclopropyl-(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1nn(CC)cc1c1cc(Cn2ccnc2C)cc2C(=O)N(CCc21)C(c1cc(C)ccn1)C1CC1
InChI	InChI	1.03	InChI=1S/C30H31F3N6O/c1-4-38-17-25(28(36-38)30(31,32)33)23-14-20(16-37-12-10-34-19(37)3)15-24-22(23)8-11-39(29(24)40)27(21-5-6-21)26-13-18(2)7-9-35-26/h7,9-10,12-15,17,21,27H,4-6,8,11,16H2,1-3H3/t27-/m0/s1
InChIKey	InChI	1.03	URNMGEJXPZLHRK-MHZLTWQESA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1cc(c2cc(Cn3ccnc3C)cc4C(=O)N(CCc24)[C@@H](C5CC5)c6cc(C)ccn6)c(n1)C(F)(F)F
SMILES	CACTVS	3.385	CCn1cc(c2cc(Cn3ccnc3C)cc4C(=O)N(CCc24)[CH](C5CC5)c6cc(C)ccn6)c(n1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCn1cc(c(n1)C(F)(F)F)c2cc(cc3c2CCN(C3=O)[C@H](c4cc(ccn4)C)C5CC5)Cn6ccnc6C
SMILES	OpenEye OEToolkits	2.0.7	CCn1cc(c(n1)C(F)(F)F)c2cc(cc3c2CCN(C3=O)C(c4cc(ccn4)C)C5CC5)Cn6ccnc6C

230744

數據於2025-01-29公開中

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