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Summary Geometry Related PDB entries

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Summary

Name:	2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
Formula:	C27 H29 I N6 O
Formal charge:	0
Formula weight:	580.463 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
OpenEye OEToolkits	2.0.7	2-[(3~{R})-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NCCN1CCC(C1)n1cnc(c2ccc(I)cc2)c1c1ccnc(Oc2cc(C)cc(C)c2)n1
InChI	InChI	1.03	InChI=1S/C27H29IN6O/c1-18-13-19(2)15-23(14-18)35-27-30-10-7-24(32-27)26-25(20-3-5-21(28)6-4-20)31-17-34(26)22-8-11-33(16-22)12-9-29/h3-7,10,13-15,17,22H,8-9,11-12,16,29H2,1-2H3/t22-/m1/s1
InChIKey	InChI	1.03	FUMVZWZADKRAGU-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)cc4)[C@@H]5CCN(CCN)C5)c1
SMILES	CACTVS	3.385	Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)cc4)[CH]5CCN(CCN)C5)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1)Oc2nccc(n2)c3c(ncn3[C@@H]4CCN(C4)CCN)c5ccc(cc5)I)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1)Oc2nccc(n2)c3c(ncn3C4CCN(C4)CCN)c5ccc(cc5)I)C

222415

数据于2024-07-10公开中

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